N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide

C15H20F2N2O — CID 72877122

IUPACN-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-19-8-4-2-3-5-14(19)15(20)18-10-11-6-7-12(16)13(17)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20)
InChIKeyYALSCNWMLKNOGR-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.46
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide

N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide (PubChem CID 72877122) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
PubChem CID72877122
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O/c1-19-8-4-2-3-5-14(19)15(20)18-10-11-6-7-12(16)13(17)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20)
InChIKeyYALSCNWMLKNOGR-UHFFFAOYSA-N
XLogP2.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-1-methylazepane-2-carboxamide
CID 97113385
N-[(3,4-difluorophenyl)methyl]cyclopentanecarboxamide
CID 110781018
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
N-[(3,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 54967962
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
(2S)-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methylpyrrolidine-2-carboxamide
CID 152504880
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-1-methylpiperidine-2-carboxamide
CID 67192846
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide (CID 72877122) is N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide is CN1CCCCCC1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide?
The InChIKey is YALSCNWMLKNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-19-8-4-2-3-5-14(19)15(20)18-10-11-6-7-12(16)13(17)9-11/h6-7,9,14H,2-5,8,10H2,1H3,(H,18,20).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide?
N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide has a molecular weight of 282.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 72877122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).