N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide

C36H38N4O3 — CID 46371796

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NCCCN(Cc4ccccc4)C(C)C)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N4O3/c1-25(2)40(24-26-9-6-5-7-10-26)22-8-21-37-36(41)29-15-20-32-33(23-29)39-35(28-13-18-31(43-4)19-14-28)34(38-32)27-11-16-30(42-3)17-12-27/h5-7,9-20,23,25H,8,21-22,24H2,1-4H3,(H,37,41)
InChIKeyFHNCMPDGTAWJLO-UHFFFAOYSA-N
MW574.73 g/mol
LogP7.01
Rot. Bonds12

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide (PubChem CID 46371796) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
PubChem CID46371796
Molecular FormulaC36H38N4O3
Molecular Weight574.73 g/mol
Exact Mass574.29
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NCCCN(Cc4ccccc4)C(C)C)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N4O3/c1-25(2)40(24-26-9-6-5-7-10-26)22-8-21-37-36(41)29-15-20-32-33(23-29)39-35(28-13-18-31(43-4)19-14-28)34(38-32)27-11-16-30(42-3)17-12-27/h5-7,9-20,23,25H,8,21-22,24H2,1-4H3,(H,37,41)
InChIKeyFHNCMPDGTAWJLO-UHFFFAOYSA-N
XLogP7.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
2,3-bis(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 5073153
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
3-[2-ethyl-5-(4-methoxyphenyl)triazol-4-yl]-N-(4-phenylbutyl)benzamide
CID 154641315
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968544
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 44968275
6-methoxy-N-(4-phenylbutyl)naphthalene-2-carboxamide
CID 110169894
4-methoxy-N-[4-oxo-4-(N-propan-2-ylanilino)butyl]benzamide
CID 55920471
2,3-bis(4-methoxyphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]quinoxaline-6-carboxamide
CID 20967727
N-[3-[ethenyl-[(Z)-prop-1-enyl]amino]propyl]-3-phenyl-2-(3-sulfanylphenyl)quinoxaline-6-carboxamide
CID 144949051

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide?
The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide (CID 46371796) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide?
The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide is COc1ccc(-c2nc3ccc(C(=O)NCCCN(Cc4ccccc4)C(C)C)cc3nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide?
The InChIKey is FHNCMPDGTAWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-25(2)40(24-26-9-6-5-7-10-26)22-8-21-37-36(41)29-15-20-32-33(23-29)39-35(28-13-18-31(43-4)19-14-28)34(38-32)27-11-16-30(42-3)17-12-27/h5-7,9-20,23,25H,8,21-22,24H2,1-4H3,(H,37,41).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide has a molecular weight of 574.73 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 46371796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).