(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

C23H27N3O4 — CID 108763760

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O4/c1-25-12-14-26(15-13-25)23(28)17-4-7-19(8-5-17)24-22(27)11-6-18-16-20(29-2)9-10-21(18)30-3/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b11-6+
InChIKeySMFCAHVPBPMDDX-IZZDOVSWSA-N
MW409.49 g/mol
LogP2.74
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 108763760) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID108763760
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C23H27N3O4/c1-25-12-14-26(15-13-25)23(28)17-4-7-19(8-5-17)24-22(27)11-6-18-16-20(29-2)9-10-21(18)30-3/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b11-6+
InChIKeySMFCAHVPBPMDDX-IZZDOVSWSA-N
XLogP2.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
(E)-3-(2,5-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2492481
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-enamide
CID 51187645
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
3,4-dimethoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94646312
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 31290085
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7935696
(E)-N-(3,4-diethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8840134

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (CID 108763760) is (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is SMFCAHVPBPMDDX-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-25-12-14-26(15-13-25)23(28)17-4-7-19(8-5-17)24-22(27)11-6-18-16-20(29-2)9-10-21(18)30-3/h4-11,16H,12-15H2,1-3H3,(H,24,27)/b11-6+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 409.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108763760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).