4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C18H22N4O — CID 113108569

IUPAC4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C18H22N4O/c1-15-4-6-17(7-5-15)21-9-11-22(12-10-21)18(23)20-14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3,(H,20,23)
InChIKeyQHFXQKTUEZOEIG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.42
Rot. Bonds3

About 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108569) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID113108569
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C18H22N4O/c1-15-4-6-17(7-5-15)21-9-11-22(12-10-21)18(23)20-14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3,(H,20,23)
InChIKeyQHFXQKTUEZOEIG-UHFFFAOYSA-N
XLogP2.42
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
4-(3-bromo-4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108593
4-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359833
4-(2-chloro-4,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108589
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
4-(4-methylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108394
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108947620
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46162299
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963536
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 113108569) is 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)NCc3cccnc3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is QHFXQKTUEZOEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-15-4-6-17(7-5-15)21-9-11-22(12-10-21)18(23)20-14-16-3-2-8-19-13-16/h2-8,13H,9-12,14H2,1H3,(H,20,23).
What are the key properties of 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).