N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H33N5 — CID 22018607

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)cc1
InChIInChI=1S/C32H33N5/c1-2-8-24(9-3-1)20-33-21-25-15-17-26(18-16-25)22-37(23-31-35-28-12-4-5-13-29(28)36-31)30-14-6-10-27-11-7-19-34-32(27)30/h1-5,7-9,11-13,15-19,30,33H,6,10,14,20-23H2,(H,35,36)
InChIKeyMOIAEONNKTVXJK-UHFFFAOYSA-N
MW487.65 g/mol
LogP6.33
Rot. Bonds9

About N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018607) has the molecular formula C32H33N5 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018607
Molecular FormulaC32H33N5
Molecular Weight487.65 g/mol
Exact Mass487.27
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)cc1
InChIInChI=1S/C32H33N5/c1-2-8-24(9-3-1)20-33-21-25-15-17-26(18-16-25)22-37(23-31-35-28-12-4-5-13-29(28)36-31)30-14-6-10-27-11-7-19-34-32(27)30/h1-5,7-9,11-13,15-19,30,33H,6,10,14,20-23H2,(H,35,36)
InChIKeyMOIAEONNKTVXJK-UHFFFAOYSA-N
XLogP6.33
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018607) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is MOIAEONNKTVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5/c1-2-8-24(9-3-1)20-33-21-25-15-17-26(18-16-25)22-37(23-31-35-28-12-4-5-13-29(28)36-31)30-14-6-10-27-11-7-19-34-32(27)30/h1-5,7-9,11-13,15-19,30,33H,6,10,14,20-23H2,(H,35,36).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 487.65 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(benzylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).