1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid

C43H62BCl2N9O4 — CID 157085456

IUPAC1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid
SMILESCCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.CCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C27H37ClN6O2.C16H25BClN3O2/c1-2-30-27(36)32-25(20-3-5-23(28)6-4-20)21-10-15-34(16-11-21)26(35)22-8-13-33(14-9-22)18-19-7-12-31-24(29)17-19;1-3-19-16(22)20-15(12-4-6-14(18)7-5-12)13-8-10-21(11-9-13)17(2)23/h3-7,12,17,21-22,25H,2,8-11,13-16,18H2,1H3,(H2,29,31)(H2,30,32,36);4-7,13,15,23H,3,8-11H2,1-2H3,(H2,19,20,22)
InChIKeyAEANDWRCDWTZFW-UHFFFAOYSA-N
MW850.75 g/mol
LogP6.35
Rot. Bonds12

About 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid

1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid (PubChem CID 157085456) has the molecular formula C43H62BCl2N9O4 and a molecular weight of 850.75 g/mol. Its IUPAC name is 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid
PubChem CID157085456
Molecular FormulaC43H62BCl2N9O4
Molecular Weight850.75 g/mol
Exact Mass849.44
IUPAC Name1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid
SMILESCCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.CCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
InChIInChI=1S/C27H37ClN6O2.C16H25BClN3O2/c1-2-30-27(36)32-25(20-3-5-23(28)6-4-20)21-10-15-34(16-11-21)26(35)22-8-13-33(14-9-22)18-19-7-12-31-24(29)17-19;1-3-19-16(22)20-15(12-4-6-14(18)7-5-12)13-8-10-21(11-9-13)17(2)23/h3-7,12,17,21-22,25H,2,8-11,13-16,18H2,1H3,(H2,29,31)(H2,30,32,36);4-7,13,15,23H,3,8-11H2,1-2H3,(H2,19,20,22)
InChIKeyAEANDWRCDWTZFW-UHFFFAOYSA-N
XLogP6.35
TPSA168.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.75
LogP ≤ 56.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid with MolForge

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Related Compounds

[4-[(E)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;[4-[(Z)-1-(4-chlorophenyl)-3-methoxy-3-oxoprop-1-enyl]piperidin-1-yl]-methylborinic acid;methyl (E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate;methyl (Z)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(4-chlorophenyl)prop-2-enoate
CID 159367523
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
CID 89125704
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(E)-C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]methanone
CID 21306782
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]methanone;[4-(1-hydroxy-1,2-dipyridin-2-ylethyl)piperidin-1-yl]-methylborinic acid
CID 158302067
N-[2-[[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-5-chlorophenyl]methanesulfonamide
CID 20754623
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-chloro-2-(methylsulfanylamino)phenyl]methyl]piperazin-1-yl]methanone
CID 143495903
N-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-pyridin-2-ylmethyl]-1,1,1-trifluoromethanesulfinamide
CID 143495617
N-[1-[2-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-5-chloroanilino]-3-oxopropan-2-yl]acetamide
CID 143382743
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 160556747
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(4-bromophenyl)sulfanylpiperidin-1-yl]methanone
CID 143495423
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 58335010

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid (CID 157085456) is 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid is CCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(B(C)O)CC1.CCNC(=O)NC(c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.
What is the InChIKey of 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is AEANDWRCDWTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O2.C16H25BClN3O2/c1-2-30-27(36)32-25(20-3-5-23(28)6-4-20)21-10-15-34(16-11-21)26(35)22-8-13-33(14-9-22)18-19-7-12-31-24(29)17-19;1-3-19-16(22)20-15(12-4-6-14(18)7-5-12)13-8-10-21(11-9-13)17(2)23/h3-7,12,17,21-22,25H,2,8-11,13-16,18H2,1H3,(H2,29,31)(H2,30,32,36);4-7,13,15,23H,3,8-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid?
1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 850.75 g/mol, XLogP of 6.35, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-(4-chlorophenyl)methyl]-3-ethylurea;[4-[(4-chlorophenyl)-(ethylcarbamoylamino)methyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 157085456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).