N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

C21H26N6O — CID 11509117

IUPACN-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N6O/c1-27(17-9-2-5-14-6-4-11-23-19(14)17)13-18-25-16-8-3-7-15(20(16)26-18)21(28)24-12-10-22/h3-4,6-8,11,17H,2,5,9-10,12-13,22H2,1H3,(H,24,28)(H,25,26)
InChIKeyDWASOSKRUBULNA-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.16
Rot. Bonds6

About N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 11509117) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID11509117
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N6O/c1-27(17-9-2-5-14-6-4-11-23-19(14)17)13-18-25-16-8-3-7-15(20(16)26-18)21(28)24-12-10-22/h3-4,6-8,11,17H,2,5,9-10,12-13,22H2,1H3,(H,24,28)(H,25,26)
InChIKeyDWASOSKRUBULNA-UHFFFAOYSA-N
XLogP2.16
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (CID 11509117) is N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is CN(Cc1nc2c(C(=O)NCCN)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is DWASOSKRUBULNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-27(17-9-2-5-14-6-4-11-23-19(14)17)13-18-25-16-8-3-7-15(20(16)26-18)21(28)24-12-10-22/h3-4,6-8,11,17H,2,5,9-10,12-13,22H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11509117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).