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

C23H31N5O — CID 113108615

IUPAC4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCC1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C23H31N5O/c1-19-8-11-26(12-9-19)21-4-6-22(7-5-21)27-13-15-28(16-14-27)23(29)25-18-20-3-2-10-24-17-20/h2-7,10,17,19H,8-9,11-16,18H2,1H3,(H,25,29)
InChIKeyUJTOMYMVZGXNOS-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.35
Rot. Bonds4

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

4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 113108615) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID113108615
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCC1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C23H31N5O/c1-19-8-11-26(12-9-19)21-4-6-22(7-5-21)27-13-15-28(16-14-27)23(29)25-18-20-3-2-10-24-17-20/h2-7,10,17,19H,8-9,11-16,18H2,1H3,(H,25,29)
InChIKeyUJTOMYMVZGXNOS-UHFFFAOYSA-N
XLogP3.35
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.35
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-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
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
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
4-butyl-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 23381452
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
4-(2-chloro-4,6-dimethylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108589

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 113108615) is 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is CC1CCN(c2ccc(N3CCN(C(=O)NCc4cccnc4)CC3)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is UJTOMYMVZGXNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-19-8-11-26(12-9-19)21-4-6-22(7-5-21)27-13-15-28(16-14-27)23(29)25-18-20-3-2-10-24-17-20/h2-7,10,17,19H,8-9,11-16,18H2,1H3,(H,25,29).
What are the key properties of 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 113108615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).