1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea

C19H27N3O2 — CID 87056414

IUPAC1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea
SMILESCCCCN(CC)C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C19H27N3O2/c1-5-7-12-22(6-2)19(24)21-17(14(3)4)18(23)16-10-8-15(13-20)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,21,24)
InChIKeyDJCXKSZULDJEIU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.60
Rot. Bonds8

About 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea

1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea (PubChem CID 87056414) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea.

Molecular Properties

Compound Name1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea
PubChem CID87056414
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea
SMILESCCCCN(CC)C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C
InChIInChI=1S/C19H27N3O2/c1-5-7-12-22(6-2)19(24)21-17(14(3)4)18(23)16-10-8-15(13-20)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,21,24)
InChIKeyDJCXKSZULDJEIU-UHFFFAOYSA-N
XLogP3.60
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 110896568
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4-(2-bromopropanoyl)benzonitrile
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4-[2-[butyl(methyl)amino]acetyl]benzonitrile
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3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
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N'-butyl-N-(4-cyanophenyl)-N'-propyloxamide
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1-butyl-1-ethyl-3-[1-(2-methylphenyl)ethyl]urea
CID 86998783
N-butyl-5-cyano-N-ethylpyridine-2-carboxamide
CID 63719310
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344
2-[[2-(4-cyanophenyl)acetyl]amino]-N,N-diethylpropanamide
CID 115599662
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
2-(4-cyanobenzoyl)butanoic acid
CID 67830865

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea?
The IUPAC name of 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea (CID 87056414) is 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea.
What is the SMILES notation for 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea?
The canonical SMILES for 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea is CCCCN(CC)C(=O)NC(C(=O)c1ccc(C#N)cc1)C(C)C.
What is the InChIKey of 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea?
The InChIKey is DJCXKSZULDJEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-5-7-12-22(6-2)19(24)21-17(14(3)4)18(23)16-10-8-15(13-20)9-11-16/h8-11,14,17H,5-7,12H2,1-4H3,(H,21,24).
What are the key properties of 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea?
1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea has a molecular weight of 329.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-cyanophenyl)-3-methyl-1-oxobutan-2-yl]-1-ethylurea is sourced from PubChem (CID 87056414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).