N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide

C32H34N4O3 — CID 52941435

IUPACN-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide
SMILESCCN(CC)CCOc1nc2cc(NC(=O)c3ccc(C)cc3)ccc2nc1C#Cc1ccc(OC)cc1C
InChIInChI=1S/C32H34N4O3/c1-6-36(7-2)18-19-39-32-29(16-13-24-12-15-27(38-5)20-23(24)4)34-28-17-14-26(21-30(28)35-32)33-31(37)25-10-8-22(3)9-11-25/h8-12,14-15,17,20-21H,6-7,18-19H2,1-5H3,(H,33,37)
InChIKeyOCFCDMYNSCNEJZ-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.63
Rot. Bonds9

About N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide

N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide (PubChem CID 52941435) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide
PubChem CID52941435
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC NameN-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide
SMILESCCN(CC)CCOc1nc2cc(NC(=O)c3ccc(C)cc3)ccc2nc1C#Cc1ccc(OC)cc1C
InChIInChI=1S/C32H34N4O3/c1-6-36(7-2)18-19-39-32-29(16-13-24-12-15-27(38-5)20-23(24)4)34-28-17-14-26(21-30(28)35-32)33-31(37)25-10-8-22(3)9-11-25/h8-12,14-15,17,20-21H,6-7,18-19H2,1-5H3,(H,33,37)
InChIKeyOCFCDMYNSCNEJZ-UHFFFAOYSA-N
XLogP5.63
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethoxy]-3-piperidin-1-ylquinoxalin-6-yl]-4-(4-methoxyphenyl)benzamide
CID 169275069
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-4-phenylbenzamide
CID 56988348
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
N-(6-amino-3-pyridinyl)-4-[2-(diethylamino)ethoxy]benzamide;dihydrochloride
CID 119516313
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
4-(dipropylamino)-N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 139827123
4-methoxy-6-[(4-methylbenzoyl)amino]quinoline-2-carboxylic acid
CID 10806772
N-(4-methoxyphenyl)-4-(2,4,6-trimethylbenzoyl)benzamide
CID 1068398
N-[4-[3-(diethylamino)propanoylamino]phenyl]-4-methylbenzamide
CID 50955133
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-5-methoxy-2-methyl-1H-indole-3-carboxamide
CID 167866171
3-(4-methoxyphenyl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164625810

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide (CID 52941435) is N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide is CCN(CC)CCOc1nc2cc(NC(=O)c3ccc(C)cc3)ccc2nc1C#Cc1ccc(OC)cc1C.
What is the InChIKey of N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide?
The InChIKey is OCFCDMYNSCNEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-6-36(7-2)18-19-39-32-29(16-13-24-12-15-27(38-5)20-23(24)4)34-28-17-14-26(21-30(28)35-32)33-31(37)25-10-8-22(3)9-11-25/h8-12,14-15,17,20-21H,6-7,18-19H2,1-5H3,(H,33,37).
What are the key properties of N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide?
N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide has a molecular weight of 522.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethoxy]-2-[2-(4-methoxy-2-methylphenyl)ethynyl]quinoxalin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 52941435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).