3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea

C17H23N5O3 — CID 86794424

IUPAC3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)CCCn1ccnc1C
InChIInChI=1S/C17H23N5O3/c1-12-10-13(2)16(22(24)25)11-15(12)19-17(23)20(4)7-5-8-21-9-6-18-14(21)3/h6,9-11H,5,7-8H2,1-4H3,(H,19,23)
InChIKeyAFWGBDQIYFXMJC-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.27
Rot. Bonds6

About 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea

3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea (PubChem CID 86794424) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea
PubChem CID86794424
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)CCCn1ccnc1C
InChIInChI=1S/C17H23N5O3/c1-12-10-13(2)16(22(24)25)11-15(12)19-17(23)20(4)7-5-8-21-9-6-18-14(21)3/h6,9-11H,5,7-8H2,1-4H3,(H,19,23)
InChIKeyAFWGBDQIYFXMJC-UHFFFAOYSA-N
XLogP3.27
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea 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

N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]-3-(1-methylindazol-5-yl)urea
CID 118761819
1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
CID 75508665
5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
CID 103601694
4-chloro-N-(2,4-dimethyl-5-nitrophenyl)pyridine-2-carboxamide
CID 115571996
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 86794422
4-(2-methylimidazol-1-yl)-N,N-dipropylbutanamide
CID 19965025
2-(tert-butylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572266

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea (CID 86794424) is 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)CCCn1ccnc1C.
What is the InChIKey of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea?
The InChIKey is AFWGBDQIYFXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12-10-13(2)16(22(24)25)11-15(12)19-17(23)20(4)7-5-8-21-9-6-18-14(21)3/h6,9-11H,5,7-8H2,1-4H3,(H,19,23).
What are the key properties of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea?
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea has a molecular weight of 345.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 86794424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).