N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

C41H45N7O — CID 21103178

IUPACN-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(C)nc6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C41H45N7O/c1-4-46(5-2)26-23-42-41(49)33-19-20-35-37(27-33)45-40(39(44-35)31-11-7-6-8-12-31)32-17-15-30(16-18-32)28-47-24-21-34(22-25-47)48-29(3)43-36-13-9-10-14-38(36)48/h6-20,27,34H,4-5,21-26,28H2,1-3H3,(H,42,49)
InChIKeyOUABLXHZJIQVAO-UHFFFAOYSA-N
MW651.86 g/mol
LogP7.53
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 21103178) has the molecular formula C41H45N7O and a molecular weight of 651.86 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
PubChem CID21103178
Molecular FormulaC41H45N7O
Molecular Weight651.86 g/mol
Exact Mass651.37
IUPAC NameN-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(C)nc6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C41H45N7O/c1-4-46(5-2)26-23-42-41(49)33-19-20-35-37(27-33)45-40(39(44-35)31-11-7-6-8-12-31)32-17-15-30(16-18-32)28-47-24-21-34(22-25-47)48-29(3)43-36-13-9-10-14-38(36)48/h6-20,27,34H,4-5,21-26,28H2,1-3H3,(H,42,49)
InChIKeyOUABLXHZJIQVAO-UHFFFAOYSA-N
XLogP7.53
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
5-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-6-phenyl-2H-triazolo[4,5-b]pyridine
CID 11260535
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
CID 142817345
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756
N-pentyl-2,3-diphenylquinoxaline-6-carboxamide
CID 43853055
3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25070960
2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
CID 21103138
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-1-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127031186
4-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 4915131

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 21103178) is N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(C)nc6ccccc65)CC4)cc3)nc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The InChIKey is OUABLXHZJIQVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O/c1-4-46(5-2)26-23-42-41(49)33-19-20-35-37(27-33)45-40(39(44-35)31-11-7-6-8-12-31)32-17-15-30(16-18-32)28-47-24-21-34(22-25-47)48-29(3)43-36-13-9-10-14-38(36)48/h6-20,27,34H,4-5,21-26,28H2,1-3H3,(H,42,49).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 651.86 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 21103178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).