1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea

C17H25N3O2 — CID 111438165

IUPAC1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
SMILESCCCC(O)(CCC)CNC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-3-9-17(22,10-4-2)13-20-16(21)19-12-15-7-5-14(11-18)6-8-15/h5-8,22H,3-4,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyRMXLNESGRWJMMZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.69
Rot. Bonds8

About 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea

1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea (PubChem CID 111438165) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
PubChem CID111438165
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
SMILESCCCC(O)(CCC)CNC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H25N3O2/c1-3-9-17(22,10-4-2)13-20-16(21)19-12-15-7-5-14(11-18)6-8-15/h5-8,22H,3-4,9-10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyRMXLNESGRWJMMZ-UHFFFAOYSA-N
XLogP2.69
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111454376
1-[2-(2-chlorophenyl)-2-hydroxypropyl]-3-[(4-cyanophenyl)methyl]urea
CID 86793254
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
3-(4-cyanophenyl)-N-(2-ethyl-2-hydroxybutyl)prop-2-enamide
CID 77056496
(2S)-3-[(4-cyanophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 107839620
N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847790
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea (CID 111438165) is 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea is CCCC(O)(CCC)CNC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea?
The InChIKey is RMXLNESGRWJMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-9-17(22,10-4-2)13-20-16(21)19-12-15-7-5-14(11-18)6-8-15/h5-8,22H,3-4,9-10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea?
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea has a molecular weight of 303.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea is sourced from PubChem (CID 111438165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).