N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C19H26N2O3 — CID 111661353

IUPACN-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C)c1
InChIInChI=1S/C19H26N2O3/c1-12(2)17(19(24)20-16-8-7-14(10-16)11-22)21-18(23)15-6-4-5-13(3)9-15/h4-9,12,14,16-17,22H,10-11H2,1-3H3,(H,20,24)(H,21,23)/t14-,16+,17?/m0/s1
InChIKeyLYUUPVUEJCLNFI-NOYLFRNESA-N
MW330.43 g/mol
LogP1.80
Rot. Bonds6

About N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 111661353) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID111661353
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC NameN-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C)c1
InChIInChI=1S/C19H26N2O3/c1-12(2)17(19(24)20-16-8-7-14(10-16)11-22)21-18(23)15-6-4-5-13(3)9-15/h4-9,12,14,16-17,22H,10-11H2,1-3H3,(H,20,24)(H,21,23)/t14-,16+,17?/m0/s1
InChIKeyLYUUPVUEJCLNFI-NOYLFRNESA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112816379
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CID 120675496
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
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N-[(2R)-1-[[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 124741877
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-[(3-amino-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119997662
3-methyl-N-[3-methyl-1-[1-(2-methylphenyl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 112762442
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 111661353) is N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)N[C@@H]2C=C[C@H](CO)C2)C(C)C)c1.
What is the InChIKey of N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is LYUUPVUEJCLNFI-NOYLFRNESA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12(2)17(19(24)20-16-8-7-14(10-16)11-22)21-18(23)15-6-4-5-13(3)9-15/h4-9,12,14,16-17,22H,10-11H2,1-3H3,(H,20,24)(H,21,23)/t14-,16+,17?/m0/s1.
What are the key properties of N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 330.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 111661353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).