2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

C20H29F2N3O3 — CID 87012759

IUPAC2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESCN(CC(=O)NCCCN1CCCCCC1=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H29F2N3O3/c1-24(14-16-7-9-17(10-8-16)28-20(21)22)15-18(26)23-11-5-13-25-12-4-2-3-6-19(25)27/h7-10,20H,2-6,11-15H2,1H3,(H,23,26)
InChIKeyROZPPUQQJFMZAB-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.63
Rot. Bonds10

About 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide

2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (PubChem CID 87012759) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
PubChem CID87012759
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
SMILESCN(CC(=O)NCCCN1CCCCCC1=O)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H29F2N3O3/c1-24(14-16-7-9-17(10-8-16)28-20(21)22)15-18(26)23-11-5-13-25-12-4-2-3-6-19(25)27/h7-10,20H,2-6,11-15H2,1H3,(H,23,26)
InChIKeyROZPPUQQJFMZAB-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87013297
2-[(3-cyanophenyl)methyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86931104
N-(cyclopropylmethyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 134038489
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
2-(4-fluoro-N-methylanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014857
2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride
CID 119913641
2-(2,5-dimethoxyphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78822014
N-[3-(2-oxoazepan-1-yl)propyl]-2-(4-propanoylphenoxy)acetamide
CID 8916560
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55393685
2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86911651
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(ethylcarbamoyl)acetamide
CID 9023545
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide (CID 87012759) is 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is CN(CC(=O)NCCCN1CCCCCC1=O)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
The InChIKey is ROZPPUQQJFMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-24(14-16-7-9-17(10-8-16)28-20(21)22)15-18(26)23-11-5-13-25-12-4-2-3-6-19(25)27/h7-10,20H,2-6,11-15H2,1H3,(H,23,26).
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide?
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide has a molecular weight of 397.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide is sourced from PubChem (CID 87012759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).