N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C24H38N3O2+ — CID 7102293

IUPACN-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-/m0/s1
InChIKeyGOLJVSJIHHQCQE-QFIPXVFZSA-O
MW400.59 g/mol
LogP2.07
Rot. Bonds7

About N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 7102293) has the molecular formula C24H38N3O2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID7102293
Molecular FormulaC24H38N3O2+
Molecular Weight400.59 g/mol
Exact Mass400.30
IUPAC NameN-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-/m0/s1
InChIKeyGOLJVSJIHHQCQE-QFIPXVFZSA-O
XLogP2.07
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
N-cycloheptyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
CID 7299939
N-[1-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 43047848
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
N-cyclopentyl-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7323463
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
N-[4-methyl-5-oxo-5-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 67327174
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 7102293) is N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is GOLJVSJIHHQCQE-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H37N3O2/c1-18(2)22(26-23(28)20-11-7-4-8-12-20)24(29)25-21-13-15-27(16-14-21)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3,(H,25,29)(H,26,28)/p+1/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 400.59 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 7102293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).