1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea

C18H19N3O3 — CID 786334

IUPAC1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
SMILESC[C@@H](C1CC1)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H19N3O3/c1-13(14-10-11-14)20(16-7-3-2-4-8-16)18(22)19-15-6-5-9-17(12-15)21(23)24/h2-9,12-14H,10-11H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyDQMRGQPDYBWDAY-ZDUSSCGKSA-N
MW325.37 g/mol
LogP4.43
Rot. Bonds5

About 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea

1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea (PubChem CID 786334) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
PubChem CID786334
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea
SMILESC[C@@H](C1CC1)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H19N3O3/c1-13(14-10-11-14)20(16-7-3-2-4-8-16)18(22)19-15-6-5-9-17(12-15)21(23)24/h2-9,12-14H,10-11H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyDQMRGQPDYBWDAY-ZDUSSCGKSA-N
XLogP4.43
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
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

3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
CID 7787750
1-benzyl-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
CID 560931
N-(1-cyclopropylethyl)-2-nitro-N-phenylbenzamide
CID 4522146
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
CID 51194826
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62817628
N-[(1S)-1-cyclopropylethyl]-N-phenylbenzamide
CID 6923930
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea?
The IUPAC name of 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea (CID 786334) is 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea.
What is the SMILES notation for 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea?
The canonical SMILES for 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea is C[C@@H](C1CC1)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea?
The InChIKey is DQMRGQPDYBWDAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13(14-10-11-14)20(16-7-3-2-4-8-16)18(22)19-15-6-5-9-17(12-15)21(23)24/h2-9,12-14H,10-11H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea?
1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea has a molecular weight of 325.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropylethyl]-3-(3-nitrophenyl)-1-phenylurea is sourced from PubChem (CID 786334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).