(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C21H32N2O2 — CID 129070902

IUPAC(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H32N2O2/c1-14(2)18-11-10-15(3)12-19(18)21(25)22-13-20(23-16(4)24)17-8-6-5-7-9-17/h5-9,14-15,18-20H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15?,18-,19?,20?/m0/s1
InChIKeyMKDDFQVSCNIXPS-RNBNBKNQSA-N
MW344.50 g/mol
LogP3.69
Rot. Bonds6

About (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 129070902) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID129070902
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C21H32N2O2/c1-14(2)18-11-10-15(3)12-19(18)21(25)22-13-20(23-16(4)24)17-8-6-5-7-9-17/h5-9,14-15,18-20H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15?,18-,19?,20?/m0/s1
InChIKeyMKDDFQVSCNIXPS-RNBNBKNQSA-N
XLogP3.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(1R,2S,5R)-N-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 126617150
(2-amino-2-methylpropyl) 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 167121813
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 129070902) is (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(=O)NC(CNC(=O)C1CC(C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is MKDDFQVSCNIXPS-RNBNBKNQSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-14(2)18-11-10-15(3)12-19(18)21(25)22-13-20(23-16(4)24)17-8-6-5-7-9-17/h5-9,14-15,18-20H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15?,18-,19?,20?/m0/s1.
What are the key properties of (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 129070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).