N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

C22H28N6O — CID 45484567

IUPACN-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C22H28N6O/c1-28(18-10-2-6-15-7-4-12-24-20(15)18)14-19-26-17-9-3-8-16(21(17)27-19)22(29)25-13-5-11-23/h3-4,7-9,12,18H,2,5-6,10-11,13-14,23H2,1H3,(H,25,29)(H,26,27)
InChIKeyFWLUMBYTIIJUCR-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.55
Rot. Bonds7

About N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 45484567) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
PubChem CID45484567
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1nc2c(C(=O)NCCCN)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C22H28N6O/c1-28(18-10-2-6-15-7-4-12-24-20(15)18)14-19-26-17-9-3-8-16(21(17)27-19)22(29)25-13-5-11-23/h3-4,7-9,12,18H,2,5-6,10-11,13-14,23H2,1H3,(H,25,29)(H,26,27)
InChIKeyFWLUMBYTIIJUCR-UHFFFAOYSA-N
XLogP2.55
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.55
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-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide (CID 45484567) is N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is CN(Cc1nc2c(C(=O)NCCCN)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is FWLUMBYTIIJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-28(18-10-2-6-15-7-4-12-24-20(15)18)14-19-26-17-9-3-8-16(21(17)27-19)22(29)25-13-5-11-23/h3-4,7-9,12,18H,2,5-6,10-11,13-14,23H2,1H3,(H,25,29)(H,26,27).
What are the key properties of N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide?
N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 45484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).