N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

C31H43N3O2 — CID 44590684

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(C)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O2/c1-4-34(30(35)22-25-15-13-23(2)14-16-25)28-17-19-33(20-18-28)24(3)21-29(26-9-6-5-7-10-26)32-31(36)27-11-8-12-27/h5-7,9-10,13-16,24,27-29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t24?,29-/m0/s1
InChIKeyDJELOVCIKWYXEF-PEFOLFAWSA-N
MW489.70 g/mol
LogP5.29
Rot. Bonds10

About N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide

N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590684) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590684
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(C)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O2/c1-4-34(30(35)22-25-15-13-23(2)14-16-25)28-17-19-33(20-18-28)24(3)21-29(26-9-6-5-7-10-26)32-31(36)27-11-8-12-27/h5-7,9-10,13-16,24,27-29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t24?,29-/m0/s1
InChIKeyDJELOVCIKWYXEF-PEFOLFAWSA-N
XLogP5.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590684) is N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)Cc1ccc(C)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is DJELOVCIKWYXEF-PEFOLFAWSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-4-34(30(35)22-25-15-13-23(2)14-16-25)28-17-19-33(20-18-28)24(3)21-29(26-9-6-5-7-10-26)32-31(36)27-11-8-12-27/h5-7,9-10,13-16,24,27-29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t24?,29-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 489.70 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).