2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide

C15H21N3O3 — CID 43327503

IUPAC2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
SMILESCOc1ccc(CNC(=O)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-21-13-5-3-12(4-6-13)11-17-14(19)15(20)18-9-2-7-16-8-10-18/h3-6,16H,2,7-11H2,1H3,(H,17,19)
InChIKeyCMVZXWIDOGQWQJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.13
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide

2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide (PubChem CID 43327503) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
PubChem CID43327503
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
SMILESCOc1ccc(CNC(=O)C(=O)N2CCCNCC2)cc1
InChIInChI=1S/C15H21N3O3/c1-21-13-5-3-12(4-6-13)11-17-14(19)15(20)18-9-2-7-16-8-10-18/h3-6,16H,2,7-11H2,1H3,(H,17,19)
InChIKeyCMVZXWIDOGQWQJ-UHFFFAOYSA-N
XLogP0.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(1,4-diazepan-1-yl)-2-oxoacetamide
CID 43144985
2-(1,4-diazepan-1-yl)-N-[(6-methoxy-3-pyridinyl)methyl]-2-oxoacetamide
CID 62993514
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 108508178
2-(1,4-diazepan-1-yl)-N-[(5-methylfuran-2-yl)methyl]-2-oxoacetamide
CID 62522873
2-(1,4-diazepan-1-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-oxoacetamide
CID 62307548
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
N-[(4-methoxyphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 43089556
2-(1,4-diazepan-1-yl)-N-[(2-fluorophenyl)methyl]-2-oxoacetamide
CID 43145106
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 29129307
N-[(4-methoxyphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941955
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
2-(1,4-diazepan-1-yl)-N-(2-methoxy-2-methylpropyl)-2-oxoacetamide
CID 104764412

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide (CID 43327503) is 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide is COc1ccc(CNC(=O)C(=O)N2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide?
The InChIKey is CMVZXWIDOGQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-13-5-3-12(4-6-13)11-17-14(19)15(20)18-9-2-7-16-8-10-18/h3-6,16H,2,7-11H2,1H3,(H,17,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide?
2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide has a molecular weight of 291.35 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide is sourced from PubChem (CID 43327503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).