1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea

C15H20N4O — CID 107172674

IUPAC1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)cc1)C1CCCNCC1
InChIInChI=1S/C15H20N4O/c1-19(14-3-2-9-17-10-8-14)15(20)18-13-6-4-12(11-16)5-7-13/h4-7,14,17H,2-3,8-10H2,1H3,(H,18,20)
InChIKeyGTJBQGHLHQZSAE-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.16
Rot. Bonds2

About 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea

1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea (PubChem CID 107172674) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
PubChem CID107172674
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)cc1)C1CCCNCC1
InChIInChI=1S/C15H20N4O/c1-19(14-3-2-9-17-10-8-14)15(20)18-13-6-4-12(11-16)5-7-13/h4-7,14,17H,2-3,8-10H2,1H3,(H,18,20)
InChIKeyGTJBQGHLHQZSAE-UHFFFAOYSA-N
XLogP2.16
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846
N-(4-cyanophenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607310
3-(4-chlorophenyl)-1-methyl-1-piperidin-3-ylurea
CID 63643002
1-(azepan-4-yl)-3-(2-fluorophenyl)-1-methylurea
CID 107172661
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
3-(4-aminophenyl)-1-cycloheptyl-1-methylurea
CID 43614356
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615
2-[azepan-4-yl(methyl)amino]-N-(4-bromophenyl)acetamide
CID 104979596
1-(azepan-4-yl)-3-cyclohexyl-1-methylurea
CID 107172653

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea?
The IUPAC name of 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea (CID 107172674) is 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea.
What is the SMILES notation for 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea?
The canonical SMILES for 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea is CN(C(=O)Nc1ccc(C#N)cc1)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea?
The InChIKey is GTJBQGHLHQZSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-19(14-3-2-9-17-10-8-14)15(20)18-13-6-4-12(11-16)5-7-13/h4-7,14,17H,2-3,8-10H2,1H3,(H,18,20).
What are the key properties of 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea?
1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea has a molecular weight of 272.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea is sourced from PubChem (CID 107172674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).