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

C23H29N3O3 — CID 18090314

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc(OC)c1
InChIInChI=1S/C23H29N3O3/c1-17-13-19(26-11-9-25(2)10-12-26)6-7-22(17)24-23(27)8-5-18-14-20(28-3)16-21(15-18)29-4/h5-8,13-16H,9-12H2,1-4H3,(H,24,27)/b8-5+
InChIKeyKGQBTJRGVTUTJT-VMPITWQZSA-N
MW395.50 g/mol
LogP3.42
Rot. Bonds6

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

(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 18090314) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID18090314
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc(OC)c1
InChIInChI=1S/C23H29N3O3/c1-17-13-19(26-11-9-25(2)10-12-26)6-7-22(17)24-23(27)8-5-18-14-20(28-3)16-21(15-18)29-4/h5-8,13-16H,9-12H2,1-4H3,(H,24,27)/b8-5+
InChIKeyKGQBTJRGVTUTJT-VMPITWQZSA-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-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 31290085
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18082463
(E)-3-(4-cyanophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24635317
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78775496
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24635343
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 39948414
(Z)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)but-2-enamide
CID 97305240
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
(E)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26692900
4-[(E)-3-[4-(4-ethylpiperazin-1-yl)-2-methylanilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55560107
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 18090314) is (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is KGQBTJRGVTUTJT-VMPITWQZSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-13-19(26-11-9-25(2)10-12-26)6-7-22(17)24-23(27)8-5-18-14-20(28-3)16-21(15-18)29-4/h5-8,13-16H,9-12H2,1-4H3,(H,24,27)/b8-5+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(3,5-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-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 18090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).