1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride

C14H20ClF2N3O — CID 154900952

IUPAC1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride
SMILESCl.O=C(NCC1CCCCCN1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H19F2N3O.ClH/c15-10-5-6-12(16)13(8-10)19-14(20)18-9-11-4-2-1-3-7-17-11;/h5-6,8,11,17H,1-4,7,9H2,(H2,18,19,20);1H
InChIKeyBMRQKZATNWSNAG-UHFFFAOYSA-N
MW319.78 g/mol
LogP3.04
Rot. Bonds3

About 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride

1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride (PubChem CID 154900952) has the molecular formula C14H20ClF2N3O and a molecular weight of 319.78 g/mol. Its IUPAC name is 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride
PubChem CID154900952
Molecular FormulaC14H20ClF2N3O
Molecular Weight319.78 g/mol
Exact Mass319.13
IUPAC Name1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride
SMILESCl.O=C(NCC1CCCCCN1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H19F2N3O.ClH/c15-10-5-6-12(16)13(8-10)19-14(20)18-9-11-4-2-1-3-7-17-11;/h5-6,8,11,17H,1-4,7,9H2,(H2,18,19,20);1H
InChIKeyBMRQKZATNWSNAG-UHFFFAOYSA-N
XLogP3.04
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylmethyl)-3-(2,5-difluorophenyl)urea
CID 3873240
1-(azepan-2-ylmethyl)-3-(4-fluoro-3-methylphenyl)urea
CID 118778659
N-(2,5-difluorophenyl)-2-[methyl(piperidin-2-ylmethyl)amino]acetamide
CID 106635385
3-(2,5-difluorophenyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119513358
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5-fluoro-2-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 55182007
2,5-difluoro-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43344425
N-[(2,5-difluorophenyl)methyl]-3-piperidin-2-ylpropanamide
CID 63794479
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)benzamide
CID 79749991
5-fluoro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513769
1-(2-methoxyphenyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 62539868
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-piperidin-2-ylacetamide
CID 63047528

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride?
The IUPAC name of 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride (CID 154900952) is 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride?
The canonical SMILES for 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride is Cl.O=C(NCC1CCCCCN1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride?
The InChIKey is BMRQKZATNWSNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O.ClH/c15-10-5-6-12(16)13(8-10)19-14(20)18-9-11-4-2-1-3-7-17-11;/h5-6,8,11,17H,1-4,7,9H2,(H2,18,19,20);1H.
What are the key properties of 1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride?
1-(azepan-2-ylmethyl)-3-(2,5-difluorophenyl)urea;hydrochloride has a molecular weight of 319.78 g/mol, XLogP of 3.04, 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-(2,5-difluorophenyl)urea;hydrochloride is sourced from PubChem (CID 154900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).