1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea

C19H21N3O3 — CID 560931

IUPAC1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c1-14(16-10-11-16)21(13-15-6-3-2-4-7-15)19(23)20-17-8-5-9-18(12-17)22(24)25/h2-9,12,14,16H,10-11,13H2,1H3,(H,20,23)
InChIKeyCQXRHDJMSMHLGN-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.43
Rot. Bonds6

About 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea

1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea (PubChem CID 560931) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
PubChem CID560931
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
SMILESCC(C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O3/c1-14(16-10-11-16)21(13-15-6-3-2-4-7-15)19(23)20-17-8-5-9-18(12-17)22(24)25/h2-9,12,14,16H,10-11,13H2,1H3,(H,20,23)
InChIKeyCQXRHDJMSMHLGN-UHFFFAOYSA-N
XLogP4.43
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.43
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

1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
CID 786334
1-benzyl-3-(4-chlorophenyl)-1-(1-cyclopropylethyl)urea
CID 550184
1-benzyl-1-[(1R)-1-cyclopropylethyl]-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 95157995
3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
CID 7787750
N-[3-[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55632381
1-benzyl-1-(1-cyclopropylethyl)-3-phenylthiourea
CID 14893622
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-benzyl-1-(1-cyclopropylethyl)-3-(1-propan-2-yltriazol-4-yl)urea
CID 166280977
2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62817628
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea (CID 560931) is 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea is CC(C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea?
The InChIKey is CQXRHDJMSMHLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14(16-10-11-16)21(13-15-6-3-2-4-7-15)19(23)20-17-8-5-9-18(12-17)22(24)25/h2-9,12,14,16H,10-11,13H2,1H3,(H,20,23).
What are the key properties of 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea?
1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea has a molecular weight of 339.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 560931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).