2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C21H25F2N3O — CID 87015631

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-24(15-17-3-5-18(22)6-4-17)21(27)16-25-11-2-12-26(14-13-25)20-9-7-19(23)8-10-20/h3-10H,2,11-16H2,1H3
InChIKeyDRQBSOABTWAKCR-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 87015631) has the molecular formula C21H25F2N3O and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID87015631
Molecular FormulaC21H25F2N3O
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)cc1)C(=O)CN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25F2N3O/c1-24(15-17-3-5-18(22)6-4-17)21(27)16-25-11-2-12-26(14-13-25)20-9-7-19(23)8-10-20/h3-10H,2,11-16H2,1H3
InChIKeyDRQBSOABTWAKCR-UHFFFAOYSA-N
XLogP3.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 52673339
N-butyl-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylacetamide
CID 109002192
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 134055413
N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 78895971
N-(3-fluorophenyl)-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433653
3-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231414
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731
N-[(4-fluorophenyl)methyl]-N-methyl-2-(2-methylmorpholin-4-yl)acetamide
CID 134055268
N-methyl-2-(methylamino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 61254195
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 87015631) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)cc1)C(=O)CN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is DRQBSOABTWAKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O/c1-24(15-17-3-5-18(22)6-4-17)21(27)16-25-11-2-12-26(14-13-25)20-9-7-19(23)8-10-20/h3-10H,2,11-16H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 373.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 87015631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).