1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea

C18H21N3O3 — CID 4191612

IUPAC1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea
SMILESCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-4-12-20(15-8-6-5-7-9-15)18(22)19-17-11-10-16(21(23)24)13-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H,19,22)
InChIKeyCCYLVNIKZLHEFO-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.74
Rot. Bonds6

About 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea

1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea (PubChem CID 4191612) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea
PubChem CID4191612
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea
SMILESCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-3-4-12-20(15-8-6-5-7-9-15)18(22)19-17-11-10-16(21(23)24)13-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H,19,22)
InChIKeyCCYLVNIKZLHEFO-UHFFFAOYSA-N
XLogP4.74
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N-butyl-3-methyl-4-nitro-N-phenylbenzamide
CID 2987199
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
CID 7201824
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea?
The IUPAC name of 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea (CID 4191612) is 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea.
What is the SMILES notation for 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea?
The canonical SMILES for 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea is CCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1C)c1ccccc1.
What is the InChIKey of 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea?
The InChIKey is CCYLVNIKZLHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-4-12-20(15-8-6-5-7-9-15)18(22)19-17-11-10-16(21(23)24)13-14(17)2/h5-11,13H,3-4,12H2,1-2H3,(H,19,22).
What are the key properties of 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea?
1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea has a molecular weight of 327.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea is sourced from PubChem (CID 4191612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).