2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide

C22H28ClN3O — CID 18151861

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CN1CCCN(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O/c1-18(20-9-5-10-21(23)15-20)24-22(27)17-26-12-6-11-25(13-14-26)16-19-7-3-2-4-8-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyGQKXWIKGOGHFOW-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.73
Rot. Bonds6

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 18151861) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
PubChem CID18151861
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide
SMILESCC(NC(=O)CN1CCCN(Cc2ccccc2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H28ClN3O/c1-18(20-9-5-10-21(23)15-20)24-22(27)17-26-12-6-11-25(13-14-26)16-19-7-3-2-4-8-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyGQKXWIKGOGHFOW-UHFFFAOYSA-N
XLogP3.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
N-[1-(3-chlorophenyl)ethyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4789308
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]acetamide
CID 9127121
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
2-(4-aminopiperidin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 81371581
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 8582775
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22194707
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 7820097
2-[[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]-N-methyl-2-phenylacetamide
CID 78898020

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide (CID 18151861) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide is CC(NC(=O)CN1CCCN(Cc2ccccc2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is GQKXWIKGOGHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-18(20-9-5-10-21(23)15-20)24-22(27)17-26-12-6-11-25(13-14-26)16-19-7-3-2-4-8-19/h2-5,7-10,15,18H,6,11-14,16-17H2,1H3,(H,24,27).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-[1-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 385.94 g/mol, XLogP of 3.73, 6 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-[1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 18151861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).