N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide

C17H25N3O2 — CID 119414492

IUPACN-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCCNCC1)Cc1ccccc1
InChIInChI=1S/C17H25N3O2/c1-15(21)20(14-16-6-3-2-4-7-16)12-8-17(22)19-11-5-9-18-10-13-19/h2-4,6-7,18H,5,8-14H2,1H3
InChIKeyWYJABAFEOUXLOO-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.25
Rot. Bonds5

About N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide

N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide (PubChem CID 119414492) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
PubChem CID119414492
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC NameN-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCCNCC1)Cc1ccccc1
InChIInChI=1S/C17H25N3O2/c1-15(21)20(14-16-6-3-2-4-7-16)12-8-17(22)19-11-5-9-18-10-13-19/h2-4,6-7,18H,5,8-14H2,1H3
InChIKeyWYJABAFEOUXLOO-UHFFFAOYSA-N
XLogP1.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(3-oxo-3-piperazin-1-ylpropyl)acetamide
CID 119400405
N-benzyl-N-[3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]acetamide
CID 86880739
N-benzyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 113118231
N-benzyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113118190
N-benzyl-N-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]acetamide
CID 120995809
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113118624
3-[benzyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980299
N-[3-(azepan-1-yl)-3-oxopropyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113120425
3-[acetyl(benzyl)amino]-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119445184
3-[benzyl(2,2-dimethylpropyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981536
N-benzyl-N-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]acetamide;hydrochloride
CID 120571953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide (CID 119414492) is N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1CCCNCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide?
The InChIKey is WYJABAFEOUXLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-15(21)20(14-16-6-3-2-4-7-16)12-8-17(22)19-11-5-9-18-10-13-19/h2-4,6-7,18H,5,8-14H2,1H3.
What are the key properties of N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide?
N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide has a molecular weight of 303.41 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 119414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).