N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide

C31H40N4O — CID 143819252

IUPACN-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide
SMILESC=C/C=C\C=C(/C)N1CCN(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H40N4O/c1-3-4-6-9-26(2)35-22-20-34(21-23-35)25-28-12-14-29(15-13-28)31(36)32-30-16-18-33(19-17-30)24-27-10-7-5-8-11-27/h3-15,30H,1,16-25H2,2H3,(H,32,36)/b6-4-,26-9+
InChIKeyUMCXGXGHBHIDOL-LDBHORFGSA-N
MW484.69 g/mol
LogP4.84
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide

N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide (PubChem CID 143819252) has the molecular formula C31H40N4O and a molecular weight of 484.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide
PubChem CID143819252
Molecular FormulaC31H40N4O
Molecular Weight484.69 g/mol
Exact Mass484.32
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide
SMILESC=C/C=C\C=C(/C)N1CCN(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C31H40N4O/c1-3-4-6-9-26(2)35-22-20-34(21-23-35)25-28-12-14-29(15-13-28)31(36)32-30-16-18-33(19-17-30)24-27-10-7-5-8-11-27/h3-15,30H,1,16-25H2,2H3,(H,32,36)/b6-4-,26-9+
InChIKeyUMCXGXGHBHIDOL-LDBHORFGSA-N
XLogP4.84
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide (CID 143819252) is N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide is C=C/C=C\C=C(/C)N1CCN(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide?
The InChIKey is UMCXGXGHBHIDOL-LDBHORFGSA-N. The full InChI is InChI=1S/C31H40N4O/c1-3-4-6-9-26(2)35-22-20-34(21-23-35)25-28-12-14-29(15-13-28)31(36)32-30-16-18-33(19-17-30)24-27-10-7-5-8-11-27/h3-15,30H,1,16-25H2,2H3,(H,32,36)/b6-4-,26-9+.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide?
N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide has a molecular weight of 484.69 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 143819252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).