[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H44N4O3 — CID 11853753

IUPAC[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCc1ccc(CN2CCCCC2)cc1)NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C35H44N4O3/c40-34(18-17-28-13-15-29(16-14-28)27-39-22-7-2-8-23-39)36-21-26-38-24-19-31(20-25-38)42-35(41)37-33-12-6-5-11-32(33)30-9-3-1-4-10-30/h1,3-6,9-16,31H,2,7-8,17-27H2,(H,36,40)(H,37,41)
InChIKeySAOICQIQKFHNIS-UHFFFAOYSA-N
MW568.76 g/mol
LogP6.10
Rot. Bonds11

About [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11853753) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID11853753
Molecular FormulaC35H44N4O3
Molecular Weight568.76 g/mol
Exact Mass568.34
IUPAC Name[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(CCc1ccc(CN2CCCCC2)cc1)NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C35H44N4O3/c40-34(18-17-28-13-15-29(16-14-28)27-39-22-7-2-8-23-39)36-21-26-38-24-19-31(20-25-38)42-35(41)37-33-12-6-5-11-32(33)30-9-3-1-4-10-30/h1,3-6,9-16,31H,2,7-8,17-27H2,(H,36,40)(H,37,41)
InChIKeySAOICQIQKFHNIS-UHFFFAOYSA-N
XLogP6.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-[3-[4-[[carbamoyl(methyl)amino]methyl]phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66755710
[1-[2-[[3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-3-oxopropyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66986347
[1-[3-oxo-3-[4-[[4-(propylcarbamoyl)piperidin-1-yl]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11250610
ethyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625302
[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756290
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]-2-fluorobenzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11753708
[1-[3-[5-[(4-hydroxyphenyl)methyl-(3-pyrrolidin-1-ylpropanoyl)amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11433912
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10645832
[1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 67481798
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44595573

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11853753) is [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(CCc1ccc(CN2CCCCC2)cc1)NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is SAOICQIQKFHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3/c40-34(18-17-28-13-15-29(16-14-28)27-39-22-7-2-8-23-39)36-21-26-38-24-19-31(20-25-38)42-35(41)37-33-12-6-5-11-32(33)30-9-3-1-4-10-30/h1,3-6,9-16,31H,2,7-8,17-27H2,(H,36,40)(H,37,41).
What are the key properties of [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 568.76 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[4-(piperidin-1-ylmethyl)phenyl]propanoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11853753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).