5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide

C32H45N3O2 — CID 91498930

IUPAC5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(C=CC(=CC)C(C1=CC(O)CC=C1)N1CC(C)N(Cc2ccccc2)CC1C)C(=O)N(CC)CC
InChIInChI=1S/C32H45N3O2/c1-7-28(19-18-24(4)32(37)33(8-2)9-3)31(29-16-13-17-30(36)20-29)35-22-25(5)34(21-26(35)6)23-27-14-11-10-12-15-27/h7,10-16,18-20,25-26,30-31,36H,4,8-9,17,21-23H2,1-3,5-6H3
InChIKeyWSKDZEMFQNBNDK-UHFFFAOYSA-N
MW503.73 g/mol
LogP5.12
Rot. Bonds10

About 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide

5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide (PubChem CID 91498930) has the molecular formula C32H45N3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide.

Molecular Properties

Compound Name5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide
PubChem CID91498930
Molecular FormulaC32H45N3O2
Molecular Weight503.73 g/mol
Exact Mass503.35
IUPAC Name5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide
SMILESC=C(C=CC(=CC)C(C1=CC(O)CC=C1)N1CC(C)N(Cc2ccccc2)CC1C)C(=O)N(CC)CC
InChIInChI=1S/C32H45N3O2/c1-7-28(19-18-24(4)32(37)33(8-2)9-3)31(29-16-13-17-30(36)20-29)35-22-25(5)34(21-26(35)6)23-27-14-11-10-12-15-27/h7,10-16,18-20,25-26,30-31,36H,4,8-9,17,21-23H2,1-3,5-6H3
InChIKeyWSKDZEMFQNBNDK-UHFFFAOYSA-N
XLogP5.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6-trihydroxy-2-methylcyclohepta-1,3,6-trien-1-yl)methanone
CID 166897942
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
CID 45195794
N-[(3-fluorophenyl)methyl]-2-[4-(2-hydroxypropyl)piperazin-1-yl]-N-methylpropanamide
CID 53607163
(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
CID 95329685
(2S)-N-[(3-fluorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
CID 95329686
(2R)-N-[(3-fluorophenyl)methyl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
CID 95329687
(2R)-N-[(3-fluorophenyl)methyl]-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-methylpropanamide
CID 95329688
N-[(3-fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)-N-methylpropanamide
CID 110879614
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110879842
N-[1-(4-fluorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-N-methylacetamide
CID 110882454
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110898357
N-[(3-fluorophenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-methylpropanamide
CID 111114077

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide?
The IUPAC name of 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide (CID 91498930) is 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide.
What is the SMILES notation for 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide?
The canonical SMILES for 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide is C=C(C=CC(=CC)C(C1=CC(O)CC=C1)N1CC(C)N(Cc2ccccc2)CC1C)C(=O)N(CC)CC.
What is the InChIKey of 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide?
The InChIKey is WSKDZEMFQNBNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O2/c1-7-28(19-18-24(4)32(37)33(8-2)9-3)31(29-16-13-17-30(36)20-29)35-22-25(5)34(21-26(35)6)23-27-14-11-10-12-15-27/h7,10-16,18-20,25-26,30-31,36H,4,8-9,17,21-23H2,1-3,5-6H3.
What are the key properties of 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide?
5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide has a molecular weight of 503.73 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxycyclohexa-1,5-dien-1-yl)methyl]-N,N-diethyl-2-methylidenehepta-3,5-dienamide is sourced from PubChem (CID 91498930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).