N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H21N3O7 — CID 9269118

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C20H21N3O7/c1-28-16-8-5-13(10-18(16)29-2)12-21-19(24)4-3-9-22-15-7-6-14(23(26)27)11-17(15)30-20(22)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)
InChIKeyZRCAXPXEIAWMTA-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.62
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 9269118) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID9269118
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCOc1ccc(CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC
InChIInChI=1S/C20H21N3O7/c1-28-16-8-5-13(10-18(16)29-2)12-21-19(24)4-3-9-22-15-7-6-14(23(26)27)11-17(15)30-20(22)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)
InChIKeyZRCAXPXEIAWMTA-UHFFFAOYSA-N
XLogP2.62
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.62
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-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
(3-fluoro-4-methoxyphenyl)methyl 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 39968781
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46425090
N-[(4-butoxy-3-methoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 39971590
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N'-(2-naphthalen-1-ylacetyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanehydrazide
CID 25412652
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55560369
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 9269118) is N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is COc1ccc(CNC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is ZRCAXPXEIAWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-28-16-8-5-13(10-18(16)29-2)12-21-19(24)4-3-9-22-15-7-6-14(23(26)27)11-17(15)30-20(22)25/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 415.40 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 9269118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).