1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea

C17H18N4O5 — CID 55696959

IUPAC1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c1-11-7-8-15(21(25)26)10-16(11)18-17(22)19(3)12(2)13-5-4-6-14(9-13)20(23)24/h4-10,12H,1-3H3,(H,18,22)
InChIKeyZUISFCFLVCTXPS-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.04
Rot. Bonds5

About 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea

1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea (PubChem CID 55696959) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
PubChem CID55696959
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c1-11-7-8-15(21(25)26)10-16(11)18-17(22)19(3)12(2)13-5-4-6-14(9-13)20(23)24/h4-10,12H,1-3H3,(H,18,22)
InChIKeyZUISFCFLVCTXPS-UHFFFAOYSA-N
XLogP4.04
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.04
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'}

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Related Compounds

3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47032536
1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
CID 55698741
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea (CID 55696959) is 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea is Cc1ccc([N+](=O)[O-])cc1NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea?
The InChIKey is ZUISFCFLVCTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-7-8-15(21(25)26)10-16(11)18-17(22)19(3)12(2)13-5-4-6-14(9-13)20(23)24/h4-10,12H,1-3H3,(H,18,22).
What are the key properties of 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea?
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea has a molecular weight of 358.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 55696959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).