1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone

C19H20N2O4 — CID 55393971

IUPAC1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)15-5-10-18(19(11-15)21(23)24)20(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3
InChIKeyFCOLMBBLKLNLBG-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.97
Rot. Bonds7

About 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone

1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone (PubChem CID 55393971) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
PubChem CID55393971
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])C2CC2)cc1
InChIInChI=1S/C19H20N2O4/c1-13(22)15-5-10-18(19(11-15)21(23)24)20(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3
InChIKeyFCOLMBBLKLNLBG-UHFFFAOYSA-N
XLogP3.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995
4-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9298751
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
ethyl 2-(N-cyclopropyl-4-methoxy-2-nitroanilino)acetate
CID 62004608
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408
2,6-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitropyridin-4-amine
CID 177200425
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
2-(4-acetyl-N-ethyl-2-nitroanilino)-N-(4-methoxyphenyl)acetamide
CID 9113931
1-[4-[(1-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063

Frequently Asked Questions

What is the IUPAC name of 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone (CID 55393971) is 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone is COc1ccc(CN(c2ccc(C(C)=O)cc2[N+](=O)[O-])C2CC2)cc1.
What is the InChIKey of 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is FCOLMBBLKLNLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13(22)15-5-10-18(19(11-15)21(23)24)20(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3.
What are the key properties of 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone?
1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 340.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 55393971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).