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

C31H43N3O3 — CID 44590585

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O3/c1-4-34(30(35)22-24-13-15-28(37-3)16-14-24)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1
InChIKeyPNXKMCURLAXERN-IZCXSWDTSA-N
MW505.70 g/mol
LogP4.99
Rot. Bonds11

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

N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (PubChem CID 44590585) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
PubChem CID44590585
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide
SMILESCCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O3/c1-4-34(30(35)22-24-13-15-28(37-3)16-14-24)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1
InChIKeyPNXKMCURLAXERN-IZCXSWDTSA-N
XLogP4.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide (CID 44590585) is N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is CCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
The InChIKey is PNXKMCURLAXERN-IZCXSWDTSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-4-34(30(35)22-24-13-15-28(37-3)16-14-24)27-17-19-33(20-18-27)23(2)21-29(25-9-6-5-7-10-25)32-31(36)26-11-8-12-26/h5-7,9-10,13-16,23,26-27,29H,4,8,11-12,17-22H2,1-3H3,(H,32,36)/t23?,29-/m0/s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide?
N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide has a molecular weight of 505.70 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methoxyphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]cyclobutanecarboxamide is sourced from PubChem (CID 44590585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).