4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C25H35N5O — CID 53149949

IUPAC4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C25H35N5O/c1-28-16-18-29(19-17-28)15-12-26-25(31)22-8-6-21(7-9-22)23-10-11-24(27-20-23)30-13-4-2-3-5-14-30/h6-11,20H,2-5,12-19H2,1H3,(H,26,31)
InChIKeyHMCCFVQFEQGQMI-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.11
Rot. Bonds6

About 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 53149949) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID53149949
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN(CCNC(=O)c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1
InChIInChI=1S/C25H35N5O/c1-28-16-18-29(19-17-28)15-12-26-25(31)22-8-6-21(7-9-22)23-10-11-24(27-20-23)30-13-4-2-3-5-14-30/h6-11,20H,2-5,12-19H2,1H3,(H,26,31)
InChIKeyHMCCFVQFEQGQMI-UHFFFAOYSA-N
XLogP3.11
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 95097436
1-methyl-4-[[4-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]methyl]piperazine
CID 146252821
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
N-(furan-2-ylmethyl)-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 53149916
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
N-(2-methoxyethyl)-4-(6-thiomorpholin-4-yl-3-pyridinyl)benzamide
CID 53149964
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562
N-(3-morpholin-4-ylpropyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 84570657
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955
N-[2-(ethylamino)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119505612
N-(cyclohexylmethyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 25182094
4-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide;molecular hydrogen;propane
CID 144530441

Frequently Asked Questions

What is the IUPAC name of 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 53149949) is 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN(CCNC(=O)c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2)CC1.
What is the InChIKey of 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is HMCCFVQFEQGQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-28-16-18-29(19-17-28)15-12-26-25(31)22-8-6-21(7-9-22)23-10-11-24(27-20-23)30-13-4-2-3-5-14-30/h6-11,20H,2-5,12-19H2,1H3,(H,26,31).
What are the key properties of 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 421.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 53149949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).