4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C22H30N6O — CID 113108617

IUPAC4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCN1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-25-9-11-26(12-10-25)20-4-6-21(7-5-20)27-13-15-28(16-14-27)22(29)24-18-19-3-2-8-23-17-19/h2-8,17H,9-16,18H2,1H3,(H,24,29)
InChIKeyZGAMZJXVEFFMCZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.87
Rot. Bonds4

About 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108617) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID113108617
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCN1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C22H30N6O/c1-25-9-11-26(12-10-25)20-4-6-21(7-5-20)27-13-15-28(16-14-27)22(29)24-18-19-3-2-8-23-17-19/h2-8,17H,9-16,18H2,1H3,(H,24,29)
InChIKeyZGAMZJXVEFFMCZ-UHFFFAOYSA-N
XLogP1.87
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976889
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
1-methyl-2-oxo-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxamide
CID 97466781
4-(2-chloro-4,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108589
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963536

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 113108617) is 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is CN1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is ZGAMZJXVEFFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-25-9-11-26(12-10-25)20-4-6-21(7-5-20)27-13-15-28(16-14-27)22(29)24-18-19-3-2-8-23-17-19/h2-8,17H,9-16,18H2,1H3,(H,24,29).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).