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

C17H18N6O3 — CID 133431983

IUPAC(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
SMILESCN(Cc1nccn1C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-20-8-6-18-15(20)11-22(3)13-5-4-12(10-14(13)23(25)26)16(24)17-19-7-9-21(17)2/h4-10H,11H2,1-3H3
InChIKeyQGRQZAGHFXJWPR-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.93
Rot. Bonds6

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

(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone (PubChem CID 133431983) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
PubChem CID133431983
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
SMILESCN(Cc1nccn1C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N6O3/c1-20-8-6-18-15(20)11-22(3)13-5-4-12(10-14(13)23(25)26)16(24)17-19-7-9-21(17)2/h4-10H,11H2,1-3H3
InChIKeyQGRQZAGHFXJWPR-UHFFFAOYSA-N
XLogP1.93
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
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

(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
CID 75450406
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
[4-(4-fluoro-2-nitrophenoxy)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301498
2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 133432024
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
CID 133309573
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133431909
(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
CID 133301816

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone (CID 133431983) is (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone is CN(Cc1nccn1C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone?
The InChIKey is QGRQZAGHFXJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-20-8-6-18-15(20)11-22(3)13-5-4-12(10-14(13)23(25)26)16(24)17-19-7-9-21(17)2/h4-10H,11H2,1-3H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone has a molecular weight of 354.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone is sourced from PubChem (CID 133431983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).