ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate

C34H42N4O5 — CID 66818346

IUPACethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(COc2ccc(C(=O)N3CCC(CCN)CC3)c(OCc3cccc(/C(=N/[H])OCC)c3)c2)c1
InChIInChI=1S/C34H42N4O5/c1-3-40-32(36)27-9-5-7-25(19-27)22-42-29-11-12-30(34(39)38-17-14-24(13-16-35)15-18-38)31(21-29)43-23-26-8-6-10-28(20-26)33(37)41-4-2/h5-12,19-21,24,36-37H,3-4,13-18,22-23,35H2,1-2H3/b36-32-,37-33-
InChIKeyKUHPFAZPWPOVQC-QAIJNKCPSA-N
MW586.73 g/mol
LogP5.77
Rot. Bonds13

About ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate

ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate (PubChem CID 66818346) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
PubChem CID66818346
Molecular FormulaC34H42N4O5
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Nameethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cccc(COc2ccc(C(=O)N3CCC(CCN)CC3)c(OCc3cccc(/C(=N/[H])OCC)c3)c2)c1
InChIInChI=1S/C34H42N4O5/c1-3-40-32(36)27-9-5-7-25(19-27)22-42-29-11-12-30(34(39)38-17-14-24(13-16-35)15-18-38)31(21-29)43-23-26-8-6-10-28(20-26)33(37)41-4-2/h5-12,19-21,24,36-37H,3-4,13-18,22-23,35H2,1-2H3/b36-32-,37-33-
InChIKeyKUHPFAZPWPOVQC-QAIJNKCPSA-N
XLogP5.77
TPSA130.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
CID 66818469
ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818243
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[1-[2-[(3-methylphenyl)methoxy]benzoyl]piperidin-4-yl]-phenylmethanone
CID 24686333
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone
CID 119517657
(3-aminopyrrolidin-1-yl)-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 146081197
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801
[4-(1-aminoethyl)piperidin-1-yl]-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]methanone;dihydrochloride
CID 119517656
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 119664072
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?
The IUPAC name of ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate (CID 66818346) is ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate.
What is the SMILES notation for ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?
The canonical SMILES for ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate is [H]/N=C(\OCC)c1cccc(COc2ccc(C(=O)N3CCC(CCN)CC3)c(OCc3cccc(/C(=N/[H])OCC)c3)c2)c1.
What is the InChIKey of ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?
The InChIKey is KUHPFAZPWPOVQC-QAIJNKCPSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-3-40-32(36)27-9-5-7-25(19-27)22-42-29-11-12-30(34(39)38-17-14-24(13-16-35)15-18-38)31(21-29)43-23-26-8-6-10-28(20-26)33(37)41-4-2/h5-12,19-21,24,36-37H,3-4,13-18,22-23,35H2,1-2H3/b36-32-,37-33-.
What are the key properties of ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate?
ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate has a molecular weight of 586.73 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate is sourced from PubChem (CID 66818346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).