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

C23H30N6O — CID 45484618

IUPACN-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H30N6O/c1-29(19-11-4-7-16-8-6-14-25-21(16)19)15-20-27-18-10-5-9-17(22(18)28-20)23(30)26-13-3-2-12-24/h5-6,8-10,14,19H,2-4,7,11-13,15,24H2,1H3,(H,26,30)(H,27,28)
InChIKeyLQVUNQPJWCYVCI-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.94
Rot. Bonds8

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

N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 45484618) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID45484618
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC NameN-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H30N6O/c1-29(19-11-4-7-16-8-6-14-25-21(16)19)15-20-27-18-10-5-9-17(22(18)28-20)23(30)26-13-3-2-12-24/h5-6,8-10,14,19H,2-4,7,11-13,15,24H2,1H3,(H,26,30)(H,27,28)
InChIKeyLQVUNQPJWCYVCI-UHFFFAOYSA-N
XLogP2.94
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (CID 45484618) is N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is CN(Cc1nc2c(C(=O)NCCCCN)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is LQVUNQPJWCYVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-29(19-11-4-7-16-8-6-14-25-21(16)19)15-20-27-18-10-5-9-17(22(18)28-20)23(30)26-13-3-2-12-24/h5-6,8-10,14,19H,2-4,7,11-13,15,24H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 45484618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).