2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide

C19H27F2N3O4 — CID 17495525

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
SMILESCOc1cc(CN(C)C(=O)CN2CCCN(C(C)=O)CC2)ccc1OC(F)F
InChIInChI=1S/C19H27F2N3O4/c1-14(25)24-8-4-7-23(9-10-24)13-18(26)22(2)12-15-5-6-16(28-19(20)21)17(11-15)27-3/h5-6,11,19H,4,7-10,12-13H2,1-3H3
InChIKeyWHURGYPAGNENAC-UHFFFAOYSA-N
MW399.44 g/mol
LogP1.81
Rot. Bonds7

About 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide

2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide (PubChem CID 17495525) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
PubChem CID17495525
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
SMILESCOc1cc(CN(C)C(=O)CN2CCCN(C(C)=O)CC2)ccc1OC(F)F
InChIInChI=1S/C19H27F2N3O4/c1-14(25)24-8-4-7-23(9-10-24)13-18(26)22(2)12-15-5-6-16(28-19(20)21)17(11-15)27-3/h5-6,11,19H,4,7-10,12-13H2,1-3H3
InChIKeyWHURGYPAGNENAC-UHFFFAOYSA-N
XLogP1.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 55611938
2-(4-aminopiperidin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 119907892
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 55930131
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725618
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809759
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
CID 43042432
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-N',N'-dipropylpentanediamide
CID 56550163
N-benzyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 32574099
2-(4-acetyl-2-methoxyphenoxy)-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylacetamide
CID 55612142
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-(4-oxocinnolin-1-yl)acetamide
CID 55413062
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyloxolane-2-carboxamide
CID 94182088
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide (CID 17495525) is 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide is COc1cc(CN(C)C(=O)CN2CCCN(C(C)=O)CC2)ccc1OC(F)F.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The InChIKey is WHURGYPAGNENAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-14(25)24-8-4-7-23(9-10-24)13-18(26)22(2)12-15-5-6-16(28-19(20)21)17(11-15)27-3/h5-6,11,19H,4,7-10,12-13H2,1-3H3.
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide has a molecular weight of 399.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 17495525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).