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

C17H27N3O — CID 62837368

IUPAC2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C17H27N3O/c1-3-15-5-7-16(8-6-15)13-19(2)17(21)14-20-11-4-9-18-10-12-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyVURHZBYCDKCHKT-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.50
Rot. Bonds5

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

2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide (PubChem CID 62837368) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
PubChem CID62837368
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1
InChIInChI=1S/C17H27N3O/c1-3-15-5-7-16(8-6-15)13-19(2)17(21)14-20-11-4-9-18-10-12-20/h5-8,18H,3-4,9-14H2,1-2H3
InChIKeyVURHZBYCDKCHKT-UHFFFAOYSA-N
XLogP1.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)acetamide
CID 43162389
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 119906027
2-(1,4-diazepan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119906324
N-cyclopropyl-2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 119906026
2-(1,4-diazepan-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62832566
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide (CID 62837368) is 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CN2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The InChIKey is VURHZBYCDKCHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-15-5-7-16(8-6-15)13-19(2)17(21)14-20-11-4-9-18-10-12-20/h5-8,18H,3-4,9-14H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide has a molecular weight of 289.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 62837368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).