4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide

C23H44N6O2 — CID 78890986

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C23H44N6O2/c1-2-25-13-15-26(16-14-25)10-8-5-9-24-23(31)29-19-17-27(18-20-29)21-22(30)28-11-6-3-4-7-12-28/h2-21H2,1H3,(H,24,31)
InChIKeyHXNVNYFUCFJTBR-UHFFFAOYSA-N
MW436.65 g/mol
LogP1.13
Rot. Bonds8

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide (PubChem CID 78890986) has the molecular formula C23H44N6O2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide
PubChem CID78890986
Molecular FormulaC23H44N6O2
Molecular Weight436.65 g/mol
Exact Mass436.35
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1
InChIInChI=1S/C23H44N6O2/c1-2-25-13-15-26(16-14-25)10-8-5-9-24-23(31)29-19-17-27(18-20-29)21-22(30)28-11-6-3-4-7-12-28/h2-21H2,1H3,(H,24,31)
InChIKeyHXNVNYFUCFJTBR-UHFFFAOYSA-N
XLogP1.13
TPSA62.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
CID 55807400
N-[3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86842577
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
N-(3-cyclohexylpropyl)-4-ethylpiperazine-1-carboxamide
CID 112837772
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
N-[4-(4-ethylpiperazin-1-yl)butyl]acetamide
CID 110441162
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 60645190
2-(azepan-1-yl)-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
CID 131910093
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
N,4-diethylpiperazine-1-carboxamide
CID 22309084

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide (CID 78890986) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide is CCN1CCN(CCCCNC(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide?
The InChIKey is HXNVNYFUCFJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O2/c1-2-25-13-15-26(16-14-25)10-8-5-9-24-23(31)29-19-17-27(18-20-29)21-22(30)28-11-6-3-4-7-12-28/h2-21H2,1H3,(H,24,31).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide has a molecular weight of 436.65 g/mol, XLogP of 1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboxamide is sourced from PubChem (CID 78890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).