(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide

C25H27N3O3 — CID 108743714

IUPAC(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c(=O)c2c1
InChIInChI=1S/C25H27N3O3/c1-18-3-9-23-22(15-18)25(30)20(17-31-23)6-10-24(29)26-21-7-4-19(5-8-21)16-28-13-11-27(2)12-14-28/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,29)/b10-6+
InChIKeyHIMVDKBAMQAPOK-UXBLZVDNSA-N
MW417.51 g/mol
LogP3.50
Rot. Bonds5

About (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 108743714) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID108743714
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c(=O)c2c1
InChIInChI=1S/C25H27N3O3/c1-18-3-9-23-22(15-18)25(30)20(17-31-23)6-10-24(29)26-21-7-4-19(5-8-21)16-28-13-11-27(2)12-14-28/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,29)/b10-6+
InChIKeyHIMVDKBAMQAPOK-UXBLZVDNSA-N
XLogP3.50
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.50
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)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108726769
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108766005
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805887
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
CID 108793024
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide (CID 108743714) is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c(=O)c2c1.
What is the InChIKey of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is HIMVDKBAMQAPOK-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-3-9-23-22(15-18)25(30)20(17-31-23)6-10-24(29)26-21-7-4-19(5-8-21)16-28-13-11-27(2)12-14-28/h3-10,15,17H,11-14,16H2,1-2H3,(H,26,29)/b10-6+.
What are the key properties of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 108743714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).