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

C32H32FN5 — CID 22018739

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C32H32FN5/c33-27-10-2-1-7-26(27)20-34-19-23-14-16-24(17-15-23)21-38(22-31-36-28-11-3-4-12-29(28)37-31)30-13-5-8-25-9-6-18-35-32(25)30/h1-4,6-7,9-12,14-18,30,34H,5,8,13,19-22H2,(H,36,37)
InChIKeySEQLNAXJZFZIHD-UHFFFAOYSA-N
MW505.64 g/mol
LogP6.47
Rot. Bonds9

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22018739) has the molecular formula C32H32FN5 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID22018739
Molecular FormulaC32H32FN5
Molecular Weight505.64 g/mol
Exact Mass505.26
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESFc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
InChIInChI=1S/C32H32FN5/c33-27-10-2-1-7-26(27)20-34-19-23-14-16-24(17-15-23)21-38(22-31-36-28-11-3-4-12-29(28)37-31)30-13-5-8-25-9-6-18-35-32(25)30/h1-4,6-7,9-12,14-18,30,34H,5,8,13,19-22H2,(H,36,37)
InChIKeySEQLNAXJZFZIHD-UHFFFAOYSA-N
XLogP6.47
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 69328534
2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]phenol;hydrobromide
CID 69328851
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018625
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methylsulfanyl-3-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018578
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018622
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018653
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 69328557
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(5-chloro-1H-indol-3-yl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018667
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
2-[[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile;hydrobromide
CID 139984351
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-imidazol-2-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018604
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(1H-pyrazol-5-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 69328594

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22018739) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is Fc1ccccc1CNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is SEQLNAXJZFZIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5/c33-27-10-2-1-7-26(27)20-34-19-23-14-16-24(17-15-23)21-38(22-31-36-28-11-3-4-12-29(28)37-31)30-13-5-8-25-9-6-18-35-32(25)30/h1-4,6-7,9-12,14-18,30,34H,5,8,13,19-22H2,(H,36,37).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 505.64 g/mol, XLogP of 6.47, 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-[[(2-fluorophenyl)methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22018739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).