(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C23H29N3O3 — CID 31290085

IUPAC(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1
InChIInChI=1S/C23H29N3O3/c1-17-15-19(26-13-11-25(2)12-14-26)6-8-21(17)24-23(27)10-5-18-16-20(28-3)7-9-22(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,27)/b10-5+
InChIKeyIRSFBCUPQSKKAM-BJMVGYQFSA-N
MW395.50 g/mol
LogP3.42
Rot. Bonds6

About (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 31290085) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID31290085
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1
InChIInChI=1S/C23H29N3O3/c1-17-15-19(26-13-11-25(2)12-14-26)6-8-21(17)24-23(27)10-5-18-16-20(28-3)7-9-22(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,27)/b10-5+
InChIKeyIRSFBCUPQSKKAM-BJMVGYQFSA-N
XLogP3.42
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763760
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78775496
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 39948414
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24635343

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 31290085) is (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is IRSFBCUPQSKKAM-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-15-19(26-13-11-25(2)12-14-26)6-8-21(17)24-23(27)10-5-18-16-20(28-3)7-9-22(18)29-4/h5-10,15-16H,11-14H2,1-4H3,(H,24,27)/b10-5+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 395.50 g/mol, XLogP of 3.42, 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-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 31290085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).