[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

C25H22N4O4 — CID 134032227

IUPAC[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCOc1ccc(C(Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2nccn2C)cc1
InChIInChI=1S/C25H22N4O4/c1-28-15-14-26-25(28)23(17-8-11-20(33-2)12-9-17)27-21-13-10-19(16-22(21)29(31)32)24(30)18-6-4-3-5-7-18/h3-16,23,27H,1-2H3
InChIKeyGKLAZWRZELHZOA-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.77
Rot. Bonds8

About [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 134032227) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID134032227
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCOc1ccc(C(Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2nccn2C)cc1
InChIInChI=1S/C25H22N4O4/c1-28-15-14-26-25(28)23(17-8-11-20(33-2)12-9-17)27-21-13-10-19(16-22(21)29(31)32)24(30)18-6-4-3-5-7-18/h3-16,23,27H,1-2H3
InChIKeyGKLAZWRZELHZOA-UHFFFAOYSA-N
XLogP4.77
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 55457881
4-anilino-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 24676461
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 46529258
4-benzamido-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46537794
N,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625824
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24541735
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 31539784

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (CID 134032227) is [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is COc1ccc(C(Nc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])c2nccn2C)cc1.
What is the InChIKey of [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is GKLAZWRZELHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-28-15-14-26-25(28)23(17-8-11-20(33-2)12-9-17)27-21-13-10-19(16-22(21)29(31)32)24(30)18-6-4-3-5-7-18/h3-16,23,27H,1-2H3.
What are the key properties of [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 442.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 134032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).