4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

C30H28Cl3N5O4 — CID 45260029

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C30H27Cl2N5O4.ClH/c1-18-15-34-23-5-4-6-25(29(23)36-18)41-17-21-22(31)12-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-7-10-20(11-8-19)30(40)33-2;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);1H/b14-9+;
InChIKeyAFSNDUSSWFDOIU-KYIGKLDSSA-N
MW628.94 g/mol
LogP5.40
Rot. Bonds9

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (PubChem CID 45260029) has the molecular formula C30H28Cl3N5O4 and a molecular weight of 628.94 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
PubChem CID45260029
Molecular FormulaC30H28Cl3N5O4
Molecular Weight628.94 g/mol
Exact Mass627.12
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C30H27Cl2N5O4.ClH/c1-18-15-34-23-5-4-6-25(29(23)36-18)41-17-21-22(31)12-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-7-10-20(11-8-19)30(40)33-2;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);1H/b14-9+;
InChIKeyAFSNDUSSWFDOIU-KYIGKLDSSA-N
XLogP5.40
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (CID 45260029) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
The InChIKey is AFSNDUSSWFDOIU-KYIGKLDSSA-N. The full InChI is InChI=1S/C30H27Cl2N5O4.ClH/c1-18-15-34-23-5-4-6-25(29(23)36-18)41-17-21-22(31)12-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-7-10-20(11-8-19)30(40)33-2;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);1H/b14-9+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride has a molecular weight of 628.94 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 45260029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).