N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C18H24N2O3 — CID 6938468

IUPACN-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H24N2O3/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyNDRCUKOEPWSDJL-KGLIPLIRSA-N
MW316.40 g/mol
LogP2.50
Rot. Bonds4

About N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 6938468) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID6938468
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H24N2O3/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyNDRCUKOEPWSDJL-KGLIPLIRSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
N-[(1S,2S)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 9273025
3-(3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylpropanamide
CID 119389632
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 26011956
3-(1,3-dioxoisoindol-2-yl)-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 729676
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35235363
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 6938468) is N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is NDRCUKOEPWSDJL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-6-2-3-7-14(13)19-17(21)10-11-20-15-8-4-5-9-16(15)23-12-18(20)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,19,21)/t13-,14+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 316.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 6938468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).