N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide

C29H39N3O2 — CID 93324127

IUPACN-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
SMILESCC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)NCC2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C29H39N3O2/c1-2-25(23-13-7-4-8-14-23)29(34)31-24-17-19-32(20-18-24)27-16-10-9-15-26(27)28(33)30-21-22-11-5-3-6-12-22/h4,7-10,13-16,22,24-25H,2-3,5-6,11-12,17-21H2,1H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeySCYYPHKMRAOXNP-VWLOTQADSA-N
MW461.65 g/mol
LogP5.28
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide

N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide (PubChem CID 93324127) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
PubChem CID93324127
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC NameN-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
SMILESCC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)NCC2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C29H39N3O2/c1-2-25(23-13-7-4-8-14-23)29(34)31-24-17-19-32(20-18-24)27-16-10-9-15-26(27)28(33)30-21-22-11-5-3-6-12-22/h4,7-10,13-16,22,24-25H,2-3,5-6,11-12,17-21H2,1H3,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeySCYYPHKMRAOXNP-VWLOTQADSA-N
XLogP5.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848215
2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 93291002
N-(furan-2-ylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide
CID 93324043
N-cycloheptyl-2-phenylbutanamide
CID 2890971
2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-N-(cyclopropylmethyl)benzamide
CID 42848145
(2S)-N-[1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]piperidin-4-yl]-2-phenylbutanamide
CID 93291110
N-butan-2-yl-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848022
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145
N-cyclopropyl-5-[[(2R)-2-phenylbutanoyl]amino]-2-piperidin-1-ylbenzamide
CID 1066233
2-(4-benzamidopiperidin-1-yl)-N-butan-2-ylbenzamide
CID 46037432
N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-methylbutanoylamino)piperidin-1-yl]benzamide
CID 46037912
N-[1-(3-methylbutanoyl)piperidin-4-yl]-2-phenylbutanamide
CID 51093701

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide (CID 93324127) is N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide is CC[C@H](C(=O)NC1CCN(c2ccccc2C(=O)NCC2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
The InChIKey is SCYYPHKMRAOXNP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-2-25(23-13-7-4-8-14-23)29(34)31-24-17-19-32(20-18-24)27-16-10-9-15-26(27)28(33)30-21-22-11-5-3-6-12-22/h4,7-10,13-16,22,24-25H,2-3,5-6,11-12,17-21H2,1H3,(H,30,33)(H,31,34)/t25-/m0/s1.
What are the key properties of N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide?
N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide has a molecular weight of 461.65 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-[[(2S)-2-phenylbutanoyl]amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 93324127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).