N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C18H23N3O5 — CID 46612248

IUPACN-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H23N3O5/c1-12-5-2-3-6-14(12)19-17(22)7-4-10-20-15-9-8-13(21(24)25)11-16(15)26-18(20)23/h8-9,11-12,14H,2-7,10H2,1H3,(H,19,22)
InChIKeyWCCXDRCBNRXZFC-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.98
Rot. Bonds6

About N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 46612248) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID46612248
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC NameN-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H23N3O5/c1-12-5-2-3-6-14(12)19-17(22)7-4-10-20-15-9-8-13(21(24)25)11-16(15)26-18(20)23/h8-9,11-12,14H,2-7,10H2,1H3,(H,19,22)
InChIKeyWCCXDRCBNRXZFC-UHFFFAOYSA-N
XLogP2.98
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9427764
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273250
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7023942
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119461235
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 46612248) is N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is CC1CCCCC1NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is WCCXDRCBNRXZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-5-2-3-6-14(12)19-17(22)7-4-10-20-15-9-8-13(21(24)25)11-16(15)26-18(20)23/h8-9,11-12,14H,2-7,10H2,1H3,(H,19,22).
What are the key properties of N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 361.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 46612248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).