2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C16H21F2N3O2 — CID 94084776

IUPAC2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-21(9-11-5-6-12(17)8-13(11)18)10-15(22)20-14-4-2-3-7-19-16(14)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyPFKTVTLJPNXGDW-AWEZNQCLSA-N
MW325.36 g/mol
LogP1.18
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 94084776) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID94084776
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H21F2N3O2/c1-21(9-11-5-6-12(17)8-13(11)18)10-15(22)20-14-4-2-3-7-19-16(14)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeyPFKTVTLJPNXGDW-AWEZNQCLSA-N
XLogP1.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94081838
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94083760
2-[(4-fluorophenyl)methyl-prop-2-ynylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 95164553
2-[methyl(methylsulfonyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 51079705
2-(N-methyl-2-phenoxyanilino)-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 96998148
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893342
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94819772
2-amino-5-fluoro-N-(2-oxoazepan-3-yl)benzamide
CID 43704077
3-(6-fluoro-1H-benzimidazol-2-yl)-N-(2-oxoazepan-3-yl)propanamide
CID 74230128
3-(3-fluorophenoxy)-N-[(3S)-2-oxopiperidin-3-yl]propanamide
CID 92568904
2-(2-methyl-N-methylsulfonylanilino)-N-(2-oxoazepan-3-yl)acetamide
CID 55683241

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 94084776) is 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is PFKTVTLJPNXGDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-21(9-11-5-6-12(17)8-13(11)18)10-15(22)20-14-4-2-3-7-19-16(14)23/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,19,23)(H,20,22)/t14-/m0/s1.
What are the key properties of 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 325.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 94084776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).