4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide

C20H25N3O5 — CID 46682288

IUPAC4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5/c1-13(2)21-20(24)15-7-8-16(17(11-15)23(25)26)22(3)12-14-6-9-18(27-4)19(10-14)28-5/h6-11,13H,12H2,1-5H3,(H,21,24)
InChIKeyULDJBPJEKCNXGA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.39
Rot. Bonds8

About 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide

4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide (PubChem CID 46682288) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
PubChem CID46682288
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H25N3O5/c1-13(2)21-20(24)15-7-8-16(17(11-15)23(25)26)22(3)12-14-6-9-18(27-4)19(10-14)28-5/h6-11,13H,12H2,1-5H3,(H,21,24)
InChIKeyULDJBPJEKCNXGA-UHFFFAOYSA-N
XLogP3.39
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.39
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

1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-nitrobenzamide
CID 4663817
4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133463472
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide (CID 46682288) is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide is COc1ccc(CN(C)c2ccc(C(=O)NC(C)C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is ULDJBPJEKCNXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(2)21-20(24)15-7-8-16(17(11-15)23(25)26)22(3)12-14-6-9-18(27-4)19(10-14)28-5/h6-11,13H,12H2,1-5H3,(H,21,24).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide?
4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 46682288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).