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

C18H28FN3O — CID 30673207

IUPAC2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O/c1-15(2)12-20-18(23)14-22-9-3-8-21(10-11-22)13-16-4-6-17(19)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,20,23)
InChIKeyOFBRATYCBHGHFL-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.11
Rot. Bonds6

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

2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 30673207) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID30673207
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H28FN3O/c1-15(2)12-20-18(23)14-22-9-3-8-21(10-11-22)13-16-4-6-17(19)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,20,23)
InChIKeyOFBRATYCBHGHFL-UHFFFAOYSA-N
XLogP2.11
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35160115
2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-methylpropyl)acetamide
CID 87049850
1-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 762838
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016
N-[bis(4-methoxyphenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617564
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24534614
N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8703887
4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104047
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 51172066
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 6467730

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide (CID 30673207) is 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is OFBRATYCBHGHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-15(2)12-20-18(23)14-22-9-3-8-21(10-11-22)13-16-4-6-17(19)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,20,23).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide?
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 321.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 30673207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).