4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H38N2O9 — CID 70039549

IUPAC4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(=O)c1ccc(/C(=C\CN(C)C)c2cccc(OC)c2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30N2O2.C6H8O7/c1-6-25(7-2)23(26)19-13-11-18(12-14-19)22(15-16-24(3)4)20-9-8-10-21(17-20)27-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-15,17H,6-7,16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b22-15+;
InChIKeyMRKNKJBWONAPCX-WXXHTBLMSA-N
MW558.63 g/mol
LogP2.92
Rot. Bonds13

About 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 70039549) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID70039549
Molecular FormulaC29H38N2O9
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(=O)c1ccc(/C(=C\CN(C)C)c2cccc(OC)c2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H30N2O2.C6H8O7/c1-6-25(7-2)23(26)19-13-11-18(12-14-19)22(15-16-24(3)4)20-9-8-10-21(17-20)27-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-15,17H,6-7,16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b22-15+;
InChIKeyMRKNKJBWONAPCX-WXXHTBLMSA-N
XLogP2.92
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(dimethylamino)-1-(3-hydroxyphenyl)prop-1-enyl]-N,N-diethylbenzamide
CID 70041393
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
3-methoxy-N,N-dipropylbenzamide
CID 669439
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methoxybenzamide
CID 78800954
3-N,3-N-diethyl-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055870
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-[2-(3-methoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 107843104
1-methoxy-3-[(E)-1-phenylpent-1-en-4-ynyl]benzene
CID 175363200
N-ethyl-3-methoxy-N-phenylbenzamide
CID 3345220
methyl 2-[(3-methoxybenzoyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952792

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 70039549) is 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)C(=O)c1ccc(/C(=C\CN(C)C)c2cccc(OC)c2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MRKNKJBWONAPCX-WXXHTBLMSA-N. The full InChI is InChI=1S/C23H30N2O2.C6H8O7/c1-6-25(7-2)23(26)19-13-11-18(12-14-19)22(15-16-24(3)4)20-9-8-10-21(17-20)27-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-15,17H,6-7,16H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b22-15+;.
What are the key properties of 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 558.63 g/mol, XLogP of 2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(dimethylamino)-1-(3-methoxyphenyl)prop-1-enyl]-N,N-diethylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70039549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).