1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea

C15H22FN3O — CID 118778659

IUPAC1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NCC2CCCCCN2)ccc1F
InChIInChI=1S/C15H22FN3O/c1-11-9-12(6-7-14(11)16)19-15(20)18-10-13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8,10H2,1H3,(H2,18,19,20)
InChIKeyWTPCRHXUYGVYGI-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.79
Rot. Bonds3

About 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea

1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea (PubChem CID 118778659) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
PubChem CID118778659
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NCC2CCCCCN2)ccc1F
InChIInChI=1S/C15H22FN3O/c1-11-9-12(6-7-14(11)16)19-15(20)18-10-13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8,10H2,1H3,(H2,18,19,20)
InChIKeyWTPCRHXUYGVYGI-UHFFFAOYSA-N
XLogP2.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride
CID 154900952
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
1-(4-fluoro-3-methylphenyl)-3-(oxan-3-ylmethyl)urea
CID 118790983
1-(4-hydroxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235796
(2S)-N-(4-fluoro-3-methylphenyl)pyrrolidine-2-carboxamide
CID 62812681
N-(3-fluoro-4-methylphenyl)-3-piperidin-2-ylpropanamide
CID 62212237
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119511031
N-[4-fluoro-3-(pyrrolidin-2-ylmethylamino)phenyl]acetamide
CID 106637015
5-fluoro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 55182007
1-(3-chloro-4-methylphenyl)-3-(2-pyrrolidin-2-ylethyl)urea
CID 114794048
2-fluoro-4-methyl-N-(piperidin-2-ylmethyl)benzamide;hydrochloride
CID 84586603
1-(3-fluoro-4-methylphenyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
CID 165429682

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea (CID 118778659) is 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea is Cc1cc(NC(=O)NCC2CCCCCN2)ccc1F.
What is the InChIKey of 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea?
The InChIKey is WTPCRHXUYGVYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-11-9-12(6-7-14(11)16)19-15(20)18-10-13-5-3-2-4-8-17-13/h6-7,9,13,17H,2-5,8,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea?
1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea has a molecular weight of 279.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 118778659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).