N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

C29H35N3O — CID 19243098

IUPACN-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(C)c(Cn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1
InChIInChI=1S/C29H35N3O/c1-19-7-8-20(2)24(11-19)18-32-26-6-4-3-5-25(26)31-27(32)9-10-30-28(33)29-15-21-12-22(16-29)14-23(13-21)17-29/h3-8,11,21-23H,9-10,12-18H2,1-2H3,(H,30,33)
InChIKeyWPBWKMMIHFDPFD-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.58
Rot. Bonds6

About N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide

N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (PubChem CID 19243098) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
PubChem CID19243098
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC NameN-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
SMILESCc1ccc(C)c(Cn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1
InChIInChI=1S/C29H35N3O/c1-19-7-8-20(2)24(11-19)18-32-26-6-4-3-5-25(26)31-27(32)9-10-30-28(33)29-15-21-12-22(16-29)14-23(13-21)17-29/h3-8,11,21-23H,9-10,12-18H2,1-2H3,(H,30,33)
InChIKeyWPBWKMMIHFDPFD-UHFFFAOYSA-N
XLogP5.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243139
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243140
N-[2-[1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243040
N-[2-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243127
N-[2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243037
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(2-methylphenyl)acetamide
CID 16985043
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide
CID 19243130
N-[5-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988805
N-[[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972214
1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442
N-[5-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988157
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
CID 16966196

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide (CID 19243098) is N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is Cc1ccc(C)c(Cn2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)nc3ccccc32)c1.
What is the InChIKey of N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is WPBWKMMIHFDPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-19-7-8-20(2)24(11-19)18-32-26-6-4-3-5-25(26)31-27(32)9-10-30-28(33)29-15-21-12-22(16-29)14-23(13-21)17-29/h3-8,11,21-23H,9-10,12-18H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide?
N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 19243098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).