N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C30H42N4O2 — CID 44590750

IUPACN-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O2/c1-3-34(30(36)31-22-24-11-6-4-7-12-24)27-17-19-33(20-18-27)23(2)21-28(25-13-8-5-9-14-25)32-29(35)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,36)(H,32,35)/t23?,28-/m0/s1
InChIKeyQLEJJPXFHLHHDG-WOKNPCPGSA-N
MW490.69 g/mol
LogP5.12
Rot. Bonds10

About N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590750) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590750
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC NameN-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)NCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O2/c1-3-34(30(36)31-22-24-11-6-4-7-12-24)27-17-19-33(20-18-27)23(2)21-28(25-13-8-5-9-14-25)32-29(35)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,36)(H,32,35)/t23?,28-/m0/s1
InChIKeyQLEJJPXFHLHHDG-WOKNPCPGSA-N
XLogP5.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
4-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]-3-phenylpropan-2-yl]piperazine-1-carboxamide
CID 88076400
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
1-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1,4-dicarboxamide
CID 748213
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxamide
CID 10649481
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10767264
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,6-dimethyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
CID 10815240
(6R)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 10839105
(S)-N-(3-(4-(2-(4-fluorophenyl)acetamido)piperidin-1-yl)-1-phenylpropyl)cyclobutanecarboxamide
CID 44415755
N-((1S)-3-(4-(N-ethyl-2-(4-(trifluoromethyl)phenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590634
N-((1S)-3-(4-(N-ethyl-2-(4-fluorophenyl)acetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590635

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590750) is N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)NCc1ccccc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is QLEJJPXFHLHHDG-WOKNPCPGSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-3-34(30(36)31-22-24-11-6-4-7-12-24)27-17-19-33(20-18-27)23(2)21-28(25-13-8-5-9-14-25)32-29(35)26-15-10-16-26/h4-9,11-14,23,26-28H,3,10,15-22H2,1-2H3,(H,31,36)(H,32,35)/t23?,28-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 490.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[benzylcarbamoyl(ethyl)amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).