N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide

C21H27N3O2 — CID 166373121

IUPACN-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)Cn1c(C)ccc1C
InChIInChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)21(26)23-19-10-6-9-18(19)22-20(25)13-24-15(2)11-12-16(24)3/h4-5,7-8,11-12,18-19H,6,9-10,13H2,1-3H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1
InChIKeyJBROSBKGJNONRN-RBUKOAKNSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds5

About N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide

N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide (PubChem CID 166373121) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide
PubChem CID166373121
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)Cn1c(C)ccc1C
InChIInChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)21(26)23-19-10-6-9-18(19)22-20(25)13-24-15(2)11-12-16(24)3/h4-5,7-8,11-12,18-19H,6,9-10,13H2,1-3H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1
InChIKeyJBROSBKGJNONRN-RBUKOAKNSA-N
XLogP2.88
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(1S,2S)-2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
CID 979091
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564
N-[(1S,3S)-3-hydroxycyclohexyl]-2-methylbenzamide
CID 95983826
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-methylbenzamide
CID 958830
N-(2-aminocyclopropyl)-2-methylbenzamide
CID 43593725
(3R)-1-(cyclobutanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013804
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
(3S)-1-(cyclohexanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013781
1-(cyclopropanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 51071254
2-[2-(2-methylbenzoyl)pyrrol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 20889293

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide?
The IUPAC name of N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide (CID 166373121) is N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)Cn1c(C)ccc1C.
What is the InChIKey of N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide?
The InChIKey is JBROSBKGJNONRN-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)21(26)23-19-10-6-9-18(19)22-20(25)13-24-15(2)11-12-16(24)3/h4-5,7-8,11-12,18-19H,6,9-10,13H2,1-3H3,(H,22,25)(H,23,26)/t18-,19+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide?
N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide has a molecular weight of 353.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]cyclopentyl]-2-methylbenzamide is sourced from PubChem (CID 166373121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).