[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone

C24H32ClN5O2 — CID 89125704

IUPAC[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(C(O)c4cc(Cl)ccc4N)CC3)CC2)ccn1
InChIInChI=1S/C24H32ClN5O2/c25-19-1-2-21(26)20(14-19)23(31)17-6-11-30(12-7-17)24(32)18-4-9-29(10-5-18)15-16-3-8-28-22(27)13-16/h1-3,8,13-14,17-18,23,31H,4-7,9-12,15,26H2,(H2,27,28)
InChIKeyKHNFLAHEQADJFH-UHFFFAOYSA-N
MW458.01 g/mol
LogP3.08
Rot. Bonds5

About [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone

[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone (PubChem CID 89125704) has the molecular formula C24H32ClN5O2 and a molecular weight of 458.01 g/mol. Its IUPAC name is [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
PubChem CID89125704
Molecular FormulaC24H32ClN5O2
Molecular Weight458.01 g/mol
Exact Mass457.22
IUPAC Name[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(C(O)c4cc(Cl)ccc4N)CC3)CC2)ccn1
InChIInChI=1S/C24H32ClN5O2/c25-19-1-2-21(26)20(14-19)23(31)17-6-11-30(12-7-17)24(32)18-4-9-29(10-5-18)15-16-3-8-28-22(27)13-16/h1-3,8,13-14,17-18,23,31H,4-7,9-12,15,26H2,(H2,27,28)
InChIKeyKHNFLAHEQADJFH-UHFFFAOYSA-N
XLogP3.08
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[(4-chlorophenyl)-(cyclopropylmethoxy)methyl]piperidin-1-yl]methanone
CID 58793940
[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-[(4-chloro-2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 160556747
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
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
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidin-1-yl]methanone
CID 44816346
[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
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-[(E)-N-ethoxy-C-pyridin-2-ylcarbonimidoyl]piperidin-1-yl]methanone
CID 21306788
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(N-propan-2-yloxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 59275079

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone (CID 89125704) is [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(C(O)c4cc(Cl)ccc4N)CC3)CC2)ccn1.
What is the InChIKey of [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The InChIKey is KHNFLAHEQADJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O2/c25-19-1-2-21(26)20(14-19)23(31)17-6-11-30(12-7-17)24(32)18-4-9-29(10-5-18)15-16-3-8-28-22(27)13-16/h1-3,8,13-14,17-18,23,31H,4-7,9-12,15,26H2,(H2,27,28).
What are the key properties of [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone?
[4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone has a molecular weight of 458.01 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 89125704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).