(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C24H31N3O3 — CID 55359282

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OC(C)C
InChIInChI=1S/C24H31N3O3/c1-18(2)30-22-11-9-19(17-23(22)29-4)10-12-24(28)25-20-7-5-6-8-21(20)27-15-13-26(3)14-16-27/h5-12,17-18H,13-16H2,1-4H3,(H,25,28)/b12-10+
InChIKeyHAQOZBKBDHZEOC-ZRDIBKRKSA-N
MW409.53 g/mol
LogP3.89
Rot. Bonds7

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 55359282) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID55359282
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OC(C)C
InChIInChI=1S/C24H31N3O3/c1-18(2)30-22-11-9-19(17-23(22)29-4)10-12-24(28)25-20-7-5-6-8-21(20)27-15-13-26(3)14-16-27/h5-12,17-18H,13-16H2,1-4H3,(H,25,28)/b12-10+
InChIKeyHAQOZBKBDHZEOC-ZRDIBKRKSA-N
XLogP3.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.89
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

3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
(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
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 75947138
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517524
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
(E)-N-[2-(2-imidazol-1-ylethoxy)phenyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 166192411
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
(E)-N-(2-fluoro-4-methylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26699608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 55359282) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2N2CCN(C)CC2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is HAQOZBKBDHZEOC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18(2)30-22-11-9-19(17-23(22)29-4)10-12-24(28)25-20-7-5-6-8-21(20)27-15-13-26(3)14-16-27/h5-12,17-18H,13-16H2,1-4H3,(H,25,28)/b12-10+.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 409.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55359282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).