3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea

C22H27N3O3 — CID 7787750

IUPAC3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
SMILESC[C@@H](C1C(C)(C)C1(C)C)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-15(19-21(2,3)22(19,4)5)24(17-11-7-6-8-12-17)20(26)23-16-10-9-13-18(14-16)25(27)28/h6-15,19H,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyVKURIQGWIYXQRT-HNNXBMFYSA-N
MW381.48 g/mol
LogP5.70
Rot. Bonds5

About 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea

3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea (PubChem CID 7787750) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
PubChem CID7787750
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea
SMILESC[C@@H](C1C(C)(C)C1(C)C)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H27N3O3/c1-15(19-21(2,3)22(19,4)5)24(17-11-7-6-8-12-17)20(26)23-16-10-9-13-18(14-16)25(27)28/h6-15,19H,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyVKURIQGWIYXQRT-HNNXBMFYSA-N
XLogP5.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.70
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-1-(1-cyclopropylethyl)-3-(3-nitrophenyl)urea
CID 560931
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
CID 51194826
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62817628
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
2-[[2-(3-nitroanilino)-2-oxoacetyl]amino]benzoic acid
CID 3901813
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
2-(3-nitrophenyl)-1,1-diphenylhydrazine
CID 155797950
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea?
The IUPAC name of 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea (CID 7787750) is 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea.
What is the SMILES notation for 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea?
The canonical SMILES for 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea is C[C@@H](C1C(C)(C)C1(C)C)N(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea?
The InChIKey is VKURIQGWIYXQRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(19-21(2,3)22(19,4)5)24(17-11-7-6-8-12-17)20(26)23-16-10-9-13-18(14-16)25(27)28/h6-15,19H,1-5H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea?
3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea has a molecular weight of 381.48 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-phenyl-1-[(1S)-1-(2,2,3,3-tetramethylcyclopropyl)ethyl]urea is sourced from PubChem (CID 7787750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).