1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

C20H31N3O2 — CID 120501902

IUPAC1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(CNC(=O)C(C)C(C)N)CCCC2)cc1C
InChIInChI=1S/C20H31N3O2/c1-13-7-8-17(11-14(13)2)23-19(25)20(9-5-6-10-20)12-22-18(24)15(3)16(4)21/h7-8,11,15-16H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXMRBJMCAZMBGRK-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

About 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide (PubChem CID 120501902) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
PubChem CID120501902
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(CNC(=O)C(C)C(C)N)CCCC2)cc1C
InChIInChI=1S/C20H31N3O2/c1-13-7-8-17(11-14(13)2)23-19(25)20(9-5-6-10-20)12-22-18(24)15(3)16(4)21/h7-8,11,15-16H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyXMRBJMCAZMBGRK-UHFFFAOYSA-N
XLogP2.90
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide with MolForge

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Related Compounds

1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119339036
1-[[(1-aminocyclopropanecarbonyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
CID 119810650
5-amino-N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]-2-methylbenzamide
CID 120637216
N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]piperidine-2-carboxamide
CID 119339009
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
N-(3,4-dimethylphenyl)-1-[[(2-methyl-3-pyridinyl)methylamino]methyl]cyclopentane-1-carboxamide
CID 166200582
N-[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119810681
3-[[[1-[(3,4-dimethylphenyl)carbamoyl]cyclopentyl]methylamino]methyl]benzoic acid
CID 122031736
3-amino-2-methyl-N-[(1-methylcyclohexyl)methyl]butanamide
CID 103581061
1-(aminomethyl)-N-(3-iodo-4-methylphenyl)cyclohexane-1-carboxamide
CID 115437382
1-N'-(3,4-dimethylphenyl)-1-N-(3-methylbutyl)cyclopropane-1,1-dicarboxamide
CID 108979647
1-(aminomethyl)-N-[3-(2-methylpropanoylamino)phenyl]cyclopentane-1-carboxamide
CID 119709721

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide (CID 120501902) is 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide is Cc1ccc(NC(=O)C2(CNC(=O)C(C)C(C)N)CCCC2)cc1C.
What is the InChIKey of 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide?
The InChIKey is XMRBJMCAZMBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-13-7-8-17(11-14(13)2)23-19(25)20(9-5-6-10-20)12-22-18(24)15(3)16(4)21/h7-8,11,15-16H,5-6,9-10,12,21H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide?
1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-amino-2-methylbutanoyl)amino]methyl]-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 120501902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).