1-(azepan-3-yl)-3-(2-methylphenyl)urea

C14H21N3O — CID 117235751

IUPAC1-(azepan-3-yl)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1CCCCNC1
InChIInChI=1S/C14H21N3O/c1-11-6-2-3-8-13(11)17-14(18)16-12-7-4-5-9-15-10-12/h2-3,6,8,12,15H,4-5,7,9-10H2,1H3,(H2,16,17,18)
InChIKeyXIHCQNMSRFZBMU-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.26
Rot. Bonds2

About 1-(azepan-3-yl)-3-(2-methylphenyl)urea

1-(azepan-3-yl)-3-(2-methylphenyl)urea (PubChem CID 117235751) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(azepan-3-yl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(azepan-3-yl)-3-(2-methylphenyl)urea
PubChem CID117235751
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(azepan-3-yl)-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NC1CCCCNC1
InChIInChI=1S/C14H21N3O/c1-11-6-2-3-8-13(11)17-14(18)16-12-7-4-5-9-15-10-12/h2-3,6,8,12,15H,4-5,7,9-10H2,1H3,(H2,16,17,18)
InChIKeyXIHCQNMSRFZBMU-UHFFFAOYSA-N
XLogP2.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436699
2,6-dimethyl-N-piperidin-3-ylbenzamide
CID 114025985
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
1-(2-chloro-5-methylphenyl)-3-[(3S)-piperidin-3-yl]urea
CID 128753184
N-cyclopentyl-N'-(2-methylphenyl)oxamide
CID 2290931
N-[2-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 113093681
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
N-(2-ethylphenyl)azepan-3-amine
CID 102076155
N-(2-methylphenyl)pyrrolidin-3-amine
CID 79725314
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
N-cyclohexyl-N'-(2-methylphenyl)propanediamide
CID 108942579
1-(2,6-difluorophenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 165430557

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-(azepan-3-yl)-3-(2-methylphenyl)urea (CID 117235751) is 1-(azepan-3-yl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(azepan-3-yl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(azepan-3-yl)-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NC1CCCCNC1.
What is the InChIKey of 1-(azepan-3-yl)-3-(2-methylphenyl)urea?
The InChIKey is XIHCQNMSRFZBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-6-2-3-8-13(11)17-14(18)16-12-7-4-5-9-15-10-12/h2-3,6,8,12,15H,4-5,7,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-(azepan-3-yl)-3-(2-methylphenyl)urea?
1-(azepan-3-yl)-3-(2-methylphenyl)urea has a molecular weight of 247.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 117235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).