2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal

C30H30N4O2 — CID 144717212

IUPAC2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
SMILESCNc1ccc(Cn2c(CC(C)(C)C=O)nc3cc(OCc4ccc5ccccc5n4)ccc32)cc1
InChIInChI=1S/C30H30N4O2/c1-30(2,20-35)17-29-33-27-16-25(36-19-24-13-10-22-6-4-5-7-26(22)32-24)14-15-28(27)34(29)18-21-8-11-23(31-3)12-9-21/h4-16,20,31H,17-19H2,1-3H3
InChIKeyKCWQWMDVHLBBDK-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.02
Rot. Bonds9

About 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal

2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal (PubChem CID 144717212) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
PubChem CID144717212
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
SMILESCNc1ccc(Cn2c(CC(C)(C)C=O)nc3cc(OCc4ccc5ccccc5n4)ccc32)cc1
InChIInChI=1S/C30H30N4O2/c1-30(2,20-35)17-29-33-27-16-25(36-19-24-13-10-22-6-4-5-7-26(22)32-24)14-15-28(27)34(29)18-21-8-11-23(31-3)12-9-21/h4-16,20,31H,17-19H2,1-3H3
InChIKeyKCWQWMDVHLBBDK-UHFFFAOYSA-N
XLogP6.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
CID 144717203
2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
CID 144717193
3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90414294
3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90415668
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 129252792
3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 87696738
3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethyl-4-oxobutyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2-methylpropanoic acid
CID 87696816
cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90414360
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
methyl 3-[1-[(4-chlorophenyl)methyl]-3-(2,2-dimethylpropanoyl)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 18947574
methyl 3-[3-tert-butylsulfanyl-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
CID 10417237
1-[[1-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]methyl]cyclopentane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86281793

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal?
The IUPAC name of 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal (CID 144717212) is 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal.
What is the SMILES notation for 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal?
The canonical SMILES for 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal is CNc1ccc(Cn2c(CC(C)(C)C=O)nc3cc(OCc4ccc5ccccc5n4)ccc32)cc1.
What is the InChIKey of 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal?
The InChIKey is KCWQWMDVHLBBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-30(2,20-35)17-29-33-27-16-25(36-19-24-13-10-22-6-4-5-7-26(22)32-24)14-15-28(27)34(29)18-21-8-11-23(31-3)12-9-21/h4-16,20,31H,17-19H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal?
2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal has a molecular weight of 478.60 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal is sourced from PubChem (CID 144717212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).