4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide

C23H45N5O — CID 55807400

IUPAC4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCC(CN3CCCCCC3)CC2)CC1
InChIInChI=1S/C23H45N5O/c1-2-25-17-19-26(20-18-25)12-8-5-11-24-23(29)28-15-9-22(10-16-28)21-27-13-6-3-4-7-14-27/h22H,2-21H2,1H3,(H,24,29)
InChIKeyKTPRNKDOLHLBNP-UHFFFAOYSA-N
MW407.65 g/mol
LogP2.70
Rot. Bonds8

About 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide (PubChem CID 55807400) has the molecular formula C23H45N5O and a molecular weight of 407.65 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
PubChem CID55807400
Molecular FormulaC23H45N5O
Molecular Weight407.65 g/mol
Exact Mass407.36
IUPAC Name4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide
SMILESCCN1CCN(CCCCNC(=O)N2CCC(CN3CCCCCC3)CC2)CC1
InChIInChI=1S/C23H45N5O/c1-2-25-17-19-26(20-18-25)12-8-5-11-24-23(29)28-15-9-22(10-16-28)21-27-13-6-3-4-7-14-27/h22H,2-21H2,1H3,(H,24,29)
InChIKeyKTPRNKDOLHLBNP-UHFFFAOYSA-N
XLogP2.70
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide (CID 55807400) is 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide is CCN1CCN(CCCCNC(=O)N2CCC(CN3CCCCCC3)CC2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide?
The InChIKey is KTPRNKDOLHLBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O/c1-2-25-17-19-26(20-18-25)12-8-5-11-24-23(29)28-15-9-22(10-16-28)21-27-13-6-3-4-7-14-27/h22H,2-21H2,1H3,(H,24,29).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide has a molecular weight of 407.65 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[4-(4-ethylpiperazin-1-yl)butyl]piperidine-1-carboxamide is sourced from PubChem (CID 55807400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).