3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea

C17H16N4O3 — CID 94034612

IUPAC3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-12(14-4-3-5-16(10-14)21(23)24)20(2)17(22)19-15-8-6-13(11-18)7-9-15/h3-10,12H,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeySXRRJQNXRITXEZ-GFCCVEGCSA-N
MW324.34 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea

3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea (PubChem CID 94034612) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
PubChem CID94034612
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-12(14-4-3-5-16(10-14)21(23)24)20(2)17(22)19-15-8-6-13(11-18)7-9-15/h3-10,12H,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeySXRRJQNXRITXEZ-GFCCVEGCSA-N
XLogP3.69
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
CID 55698741
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
3-(4-cyanophenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
CID 87013122
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8854837
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
CID 158334086
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea (CID 94034612) is 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The InChIKey is SXRRJQNXRITXEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-12(14-4-3-5-16(10-14)21(23)24)20(2)17(22)19-15-8-6-13(11-18)7-9-15/h3-10,12H,1-2H3,(H,19,22)/t12-/m1/s1.
What are the key properties of 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea?
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea has a molecular weight of 324.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 94034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).