[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid

C32H47N5O2 — CID 68868840

IUPAC[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid
SMILESCC(C)CCN(Cc1nc2ccccc2n1CC(C)(C)C(NC(=O)O)C(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C32H47N5O2/c1-22(2)17-19-36(26-16-10-12-23-13-11-18-33-28(23)26)20-27-34-24-14-8-9-15-25(24)37(27)21-32(6,7)29(31(3,4)5)35-30(38)39/h8-9,11,13-15,18,22,26,29,35H,10,12,16-17,19-21H2,1-7H3,(H,38,39)
InChIKeySIRGLZCDAGQMDY-UHFFFAOYSA-N
MW533.76 g/mol
LogP7.07
Rot. Bonds10

About [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid

[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid (PubChem CID 68868840) has the molecular formula C32H47N5O2 and a molecular weight of 533.76 g/mol. Its IUPAC name is [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid
PubChem CID68868840
Molecular FormulaC32H47N5O2
Molecular Weight533.76 g/mol
Exact Mass533.37
IUPAC Name[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid
SMILESCC(C)CCN(Cc1nc2ccccc2n1CC(C)(C)C(NC(=O)O)C(C)(C)C)C1CCCc2cccnc21
InChIInChI=1S/C32H47N5O2/c1-22(2)17-19-36(26-16-10-12-23-13-11-18-33-28(23)26)20-27-34-24-14-8-9-15-25(24)37(27)21-32(6,7)29(31(3,4)5)35-30(38)39/h8-9,11,13-15,18,22,26,29,35H,10,12,16-17,19-21H2,1-7H3,(H,38,39)
InChIKeySIRGLZCDAGQMDY-UHFFFAOYSA-N
XLogP7.07
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid with MolForge

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Related Compounds

[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
CID 68868580
2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]acetic acid
CID 68868531
[2,2-dimethyl-3-[2-[(5,6,7,8-tetrahydroquinolin-8-ylamino)methyl]benzimidazol-1-yl]propyl]carbamic acid
CID 69248901
(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
CID 68868597
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71106334
(8S)-N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 69248604
N-(2-methylpropyl)-N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525976
4-[2-[[2-phenylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butanenitrile
CID 68867463
3-[2-[[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propanenitrile
CID 68871701
2,2,2-trifluoro-N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]acetamide
CID 45484535
N-[[1-[[(3S)-piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-propyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525997
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568

Frequently Asked Questions

What is the IUPAC name of [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid?
The IUPAC name of [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid (CID 68868840) is [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid.
What is the SMILES notation for [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid?
The canonical SMILES for [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid is CC(C)CCN(Cc1nc2ccccc2n1CC(C)(C)C(NC(=O)O)C(C)(C)C)C1CCCc2cccnc21.
What is the InChIKey of [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid?
The InChIKey is SIRGLZCDAGQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O2/c1-22(2)17-19-36(26-16-10-12-23-13-11-18-33-28(23)26)20-27-34-24-14-8-9-15-25(24)37(27)21-32(6,7)29(31(3,4)5)35-30(38)39/h8-9,11,13-15,18,22,26,29,35H,10,12,16-17,19-21H2,1-7H3,(H,38,39).
What are the key properties of [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid?
[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid has a molecular weight of 533.76 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid is sourced from PubChem (CID 68868840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).