2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide

C20H24FN3O — CID 16618233

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H24FN3O/c21-18-8-4-9-19(14-18)22-20(25)16-24-11-5-10-23(12-13-24)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,22,25)
InChIKeyXAXXNVHWWQDURR-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.97
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide (PubChem CID 16618233) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
PubChem CID16618233
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
SMILESO=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc(F)c1
InChIInChI=1S/C20H24FN3O/c21-18-8-4-9-19(14-18)22-20(25)16-24-11-5-10-23(12-13-24)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,22,25)
InChIKeyXAXXNVHWWQDURR-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(3-fluorophenyl)acetamide
CID 43252639
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
N-(3-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]acetamide
CID 17451461
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9044678
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(3-fluorophenyl)acetamide
CID 46343891

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide (CID 16618233) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide is O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1cccc(F)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide?
The InChIKey is XAXXNVHWWQDURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c21-18-8-4-9-19(14-18)22-20(25)16-24-11-5-10-23(12-13-24)15-17-6-2-1-3-7-17/h1-4,6-9,14H,5,10-13,15-16H2,(H,22,25).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide has a molecular weight of 341.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 16618233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).