3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide

C28H32N4O3 — CID 75947138

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)cc1OC
InChIInChI=1S/C28H32N4O3/c1-34-26-9-7-23(21-27(26)35-2)8-10-28(33)30-24-5-3-4-6-25(24)32-19-17-31(18-20-32)16-13-22-11-14-29-15-12-22/h3-12,14-15,21H,13,16-20H2,1-2H3,(H,30,33)
InChIKeySMFNAQPDLSXGSM-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.12
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 75947138) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID75947138
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)cc1OC
InChIInChI=1S/C28H32N4O3/c1-34-26-9-7-23(21-27(26)35-2)8-10-28(33)30-24-5-3-4-6-25(24)32-19-17-31(18-20-32)16-13-22-11-14-29-15-12-22/h3-12,14-15,21H,13,16-20H2,1-2H3,(H,30,33)
InChIKeySMFNAQPDLSXGSM-UHFFFAOYSA-N
XLogP4.12
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 72684567
3-(furan-2-yl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 72684566
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359320
2-(methylamino)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]acetamide;trihydrochloride
CID 119902893
4-ethoxy-3-methyl-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]benzamide
CID 86938276
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 39737964
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 75947138) is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is SMFNAQPDLSXGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-34-26-9-7-23(21-27(26)35-2)8-10-28(33)30-24-5-3-4-6-25(24)32-19-17-31(18-20-32)16-13-22-11-14-29-15-12-22/h3-12,14-15,21H,13,16-20H2,1-2H3,(H,30,33).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 75947138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).