2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone

C20H30N4O2 — CID 119836881

IUPAC2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESNc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N4O2/c21-18-7-5-17(6-8-18)15-19(25)24-13-11-22(12-14-24)16-20(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-16,21H2
InChIKeyGDYWXCJMTJKKRG-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.36
Rot. Bonds4

About 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone

2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone (PubChem CID 119836881) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
PubChem CID119836881
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
SMILESNc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H30N4O2/c21-18-7-5-17(6-8-18)15-19(25)24-13-11-22(12-14-24)16-20(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-16,21H2
InChIKeyGDYWXCJMTJKKRG-UHFFFAOYSA-N
XLogP1.36
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823044
2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119843108
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(3-hydroxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 146087611
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
2-(4-aminophenyl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 119730626
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone (CID 119836881) is 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone is Nc1ccc(CC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
The InChIKey is GDYWXCJMTJKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c21-18-7-5-17(6-8-18)15-19(25)24-13-11-22(12-14-24)16-20(26)23-9-3-1-2-4-10-23/h5-8H,1-4,9-16,21H2.
What are the key properties of 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone?
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone has a molecular weight of 358.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 119836881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).