3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea

C21H20N4O — CID 158334086

IUPAC3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
SMILESC[C@@H](c1cccc(C#N)c1)N(C(=O)Nc1ccc(C#N)cc1)C1CCC1
InChIInChI=1S/C21H20N4O/c1-15(18-5-2-4-17(12-18)14-23)25(20-6-3-7-20)21(26)24-19-10-8-16(13-22)9-11-19/h2,4-5,8-12,15,20H,3,6-7H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGQJFFFJCKHMSPH-HNNXBMFYSA-N
MW344.42 g/mol
LogP4.58
Rot. Bonds4

About 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea

3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea (PubChem CID 158334086) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
PubChem CID158334086
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea
SMILESC[C@@H](c1cccc(C#N)c1)N(C(=O)Nc1ccc(C#N)cc1)C1CCC1
InChIInChI=1S/C21H20N4O/c1-15(18-5-2-4-17(12-18)14-23)25(20-6-3-7-20)21(26)24-19-10-8-16(13-22)9-11-19/h2,4-5,8-12,15,20H,3,6-7H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGQJFFFJCKHMSPH-HNNXBMFYSA-N
XLogP4.58
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
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3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
3-(4-bromophenyl)-1-(3-cyanophenyl)-1-cycloheptylurea
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1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
1-cyclohexyl-3-(3,4-dimethylphenyl)-1-(1-pyridin-1-ium-3-ylethyl)urea
CID 5169274
1-(2-amino-1-cyclopropylethyl)-3-(4-cyanophenyl)-1-methylurea
CID 116652103
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846
methyl N-[4-[(1R)-1-(3-cyanophenyl)ethoxy]phenyl]carbamate
CID 99793572
3-[(3-cyanophenyl)carbamoyl-(1-phenylethyl)amino]-N-(4-ethylphenyl)propanamide
CID 42698753
3-(4-cyanophenyl)-1-[1-(furan-2-yl)ethyl]-1-methylurea
CID 87013122

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea (CID 158334086) is 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea is C[C@@H](c1cccc(C#N)c1)N(C(=O)Nc1ccc(C#N)cc1)C1CCC1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea?
The InChIKey is GQJFFFJCKHMSPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-15(18-5-2-4-17(12-18)14-23)25(20-6-3-7-20)21(26)24-19-10-8-16(13-22)9-11-19/h2,4-5,8-12,15,20H,3,6-7H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea?
3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea has a molecular weight of 344.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[(1S)-1-(3-cyanophenyl)ethyl]-1-cyclobutylurea is sourced from PubChem (CID 158334086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).