2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide

C16H23N3O2 — CID 62004026

IUPAC2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCCNCC1)c1ccc(C)cc1
InChIInChI=1S/C16H23N3O2/c1-3-19(14-7-5-13(2)6-8-14)16(21)15(20)18-11-4-9-17-10-12-18/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyDAPYYGMJBLQCKQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.17
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide (PubChem CID 62004026) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide
PubChem CID62004026
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCCNCC1)c1ccc(C)cc1
InChIInChI=1S/C16H23N3O2/c1-3-19(14-7-5-13(2)6-8-14)16(21)15(20)18-11-4-9-17-10-12-18/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyDAPYYGMJBLQCKQ-UHFFFAOYSA-N
XLogP1.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(3-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507557
N-ethyl-N-(4-methylphenyl)azepane-1-carboxamide
CID 116655376
2-(1,4-diazepan-1-yl)-N-(4-methylphenyl)-2-oxoacetamide
CID 43327555
2-(4-methyl-N-(2-piperazin-1-ylacetyl)anilino)acetic acid
CID 61159721
N-ethyl-N-(4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119280403
2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
N-ethyl-2-oxo-N-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 108518692
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 61439635
N,N-bis(2-amino-2-oxoethyl)-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 62922120
1,4-diazepan-1-yl-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119414236
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide (CID 62004026) is 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide is CCN(C(=O)C(=O)N1CCCNCC1)c1ccc(C)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide?
The InChIKey is DAPYYGMJBLQCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-19(14-7-5-13(2)6-8-14)16(21)15(20)18-11-4-9-17-10-12-18/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-ethyl-N-(4-methylphenyl)-2-oxoacetamide has a molecular weight of 289.38 g/mol, XLogP of 1.17, 2 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-ethyl-N-(4-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 62004026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).