4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

C22H31N5O — CID 113108473

IUPAC4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(N2CCN(C(=O)NCc3ccccn3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O/c1-4-25(5-2)20-9-10-21(18(3)16-20)26-12-14-27(15-13-26)22(28)24-17-19-8-6-7-11-23-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,28)
InChIKeyUUTLYEJBMOZUPY-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide

4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108473) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
PubChem CID113108473
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
SMILESCCN(CC)c1ccc(N2CCN(C(=O)NCc3ccccn3)CC2)c(C)c1
InChIInChI=1S/C22H31N5O/c1-4-25(5-2)20-9-10-21(18(3)16-20)26-12-14-27(15-13-26)22(28)24-17-19-8-6-7-11-23-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,28)
InChIKeyUUTLYEJBMOZUPY-UHFFFAOYSA-N
XLogP3.27
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(diethylamino)-2-methylphenyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104139
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
4-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 134056810
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
4-[4-(diethylamino)-2-methylphenyl]-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106359
4-(4-methylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108394
N-cyclohexyl-4-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113080706
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113080691
4-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108404
4-propan-2-yl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113103329
4-tert-butyl-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108387

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide (CID 113108473) is 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is CCN(CC)c1ccc(N2CCN(C(=O)NCc3ccccn3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is UUTLYEJBMOZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-25(5-2)20-9-10-21(18(3)16-20)26-12-14-27(15-13-26)22(28)24-17-19-8-6-7-11-23-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,28).
What are the key properties of 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide?
4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)-2-methylphenyl]-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).