N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide

C16H20N4O2 — CID 168521277

IUPACN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
SMILESCC(=O)N1CCCN(c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C16H20N4O2/c1-13(21)19-9-2-10-20(12-11-19)15-5-3-14(4-6-15)18-16(22)7-8-17/h3-6H,2,7,9-12H2,1H3,(H,18,22)
InChIKeyOZGPPZKDAZFLJZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.60
Rot. Bonds3

About N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide

N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide (PubChem CID 168521277) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
PubChem CID168521277
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
SMILESCC(=O)N1CCCN(c2ccc(NC(=O)CC#N)cc2)CC1
InChIInChI=1S/C16H20N4O2/c1-13(21)19-9-2-10-20(12-11-19)15-5-3-14(4-6-15)18-16(22)7-8-17/h3-6H,2,7,9-12H2,1H3,(H,18,22)
InChIKeyOZGPPZKDAZFLJZ-UHFFFAOYSA-N
XLogP1.60
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(4-propylpiperazin-1-yl)phenyl]acetamide
CID 168522189
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]thiourea
CID 169357151
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2-cyano-N-[4-(4-methoxypiperidin-1-yl)phenyl]acetamide
CID 90595833
2-cyano-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]acetamide
CID 168522760
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-(4-acetylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108956184
2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide
CID 168523081
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110605644
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
2-[2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoethyl]benzoic acid
CID 56761664

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide (CID 168521277) is N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide is CC(=O)N1CCCN(c2ccc(NC(=O)CC#N)cc2)CC1.
What is the InChIKey of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide?
The InChIKey is OZGPPZKDAZFLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-13(21)19-9-2-10-20(12-11-19)15-5-3-14(4-6-15)18-16(22)7-8-17/h3-6H,2,7,9-12H2,1H3,(H,18,22).
What are the key properties of N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide?
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide has a molecular weight of 300.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168521277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).