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

C23H25N3O7 — CID 31871617

IUPACN-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC1CCCC1
InChIInChI=1S/C23H25N3O7/c1-31-19-11-8-15(13-21(19)32-17-5-2-3-6-17)24-22(27)7-4-12-25-18-10-9-16(26(29)30)14-20(18)33-23(25)28/h8-11,13-14,17H,2-7,12H2,1H3,(H,24,27)
InChIKeyBDRUXPRHCRAOSB-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.25
Rot. Bonds9

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

N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 31871617) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID31871617
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC NameN-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC1CCCC1
InChIInChI=1S/C23H25N3O7/c1-31-19-11-8-15(13-21(19)32-17-5-2-3-6-17)24-22(27)7-4-12-25-18-10-9-16(26(29)30)14-20(18)33-23(25)28/h8-11,13-14,17H,2-7,12H2,1H3,(H,24,27)
InChIKeyBDRUXPRHCRAOSB-UHFFFAOYSA-N
XLogP4.25
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 27826809
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-(3-cyclopentyloxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55563967
N-(2-methylcyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46612248
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
N-[2-(aminomethyl)cyclohexyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119610183
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 4855282

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 31871617) is N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is COc1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC1CCCC1.
What is the InChIKey of N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is BDRUXPRHCRAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-31-19-11-8-15(13-21(19)32-17-5-2-3-6-17)24-22(27)7-4-12-25-18-10-9-16(26(29)30)14-20(18)33-23(25)28/h8-11,13-14,17H,2-7,12H2,1H3,(H,24,27).
What are the key properties of N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 455.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 31871617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).