(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide

C38H53N3O4 — CID 70292736

IUPAC(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C38H53N3O4/c1-28(2)11-9-12-29(3)13-10-14-30(4)19-24-45-38-35(43-7)26-33(27-36(38)44-8)16-18-37(42)39-41-22-20-40(21-23-41)34-17-15-31(5)25-32(34)6/h11,13,15-19,25-27H,9-10,12,14,20-24H2,1-8H3,(H,39,42)/b18-16+,29-13?,30-19?
InChIKeyYEVYGUAHBIWKRC-XZTLBOJDSA-N
MW615.86 g/mol
LogP7.99
Rot. Bonds15

About (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide

(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 70292736) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID70292736
Molecular FormulaC38H53N3O4
Molecular Weight615.86 g/mol
Exact Mass615.40
IUPAC Name(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C38H53N3O4/c1-28(2)11-9-12-29(3)13-10-14-30(4)19-24-45-38-35(43-7)26-33(27-36(38)44-8)16-18-37(42)39-41-22-20-40(21-23-41)34-17-15-31(5)25-32(34)6/h11,13,15-19,25-27H,9-10,12,14,20-24H2,1-8H3,(H,39,42)/b18-16+,29-13?,30-19?
InChIKeyYEVYGUAHBIWKRC-XZTLBOJDSA-N
XLogP7.99
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 70291817
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291471
3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291607
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292742
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 7943419
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide (CID 70292736) is (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide is COc1cc(/C=C/C(=O)NN2CCN(c3ccc(C)cc3C)CC2)cc(OC)c1OCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is YEVYGUAHBIWKRC-XZTLBOJDSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-28(2)11-9-12-29(3)13-10-14-30(4)19-24-45-38-35(43-7)26-33(27-36(38)44-8)16-18-37(42)39-41-22-20-40(21-23-41)34-17-15-31(5)25-32(34)6/h11,13,15-19,25-27H,9-10,12,14,20-24H2,1-8H3,(H,39,42)/b18-16+,29-13?,30-19?.
What are the key properties of (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 615.86 g/mol, XLogP of 7.99, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 70292736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).