2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine

C24H27N5O2 — CID 175415381

IUPAC2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine
SMILESCC(C)c1ccc(N)cn1.CN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2.C8H12N2/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(20)21)9-14(13)18-15;1-6(2)8-4-3-7(9)5-10-8/h3-9H,1-2H3,(H,17,18)(H,20,21);3-6H,9H2,1-2H3
InChIKeyPDACLKPEYAHWPI-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.78
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine

2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine (PubChem CID 175415381) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine
PubChem CID175415381
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine
SMILESCC(C)c1ccc(N)cn1.CN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2.C8H12N2/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(20)21)9-14(13)18-15;1-6(2)8-4-3-7(9)5-10-8/h3-9H,1-2H3,(H,17,18)(H,20,21);3-6H,9H2,1-2H3
InChIKeyPDACLKPEYAHWPI-UHFFFAOYSA-N
XLogP4.78
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
4-(dimethylamino)-N-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-N-phenylbenzamide
CID 141334498
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine (CID 175415381) is 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine is CC(C)c1ccc(N)cn1.CN(C)c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine?
The InChIKey is PDACLKPEYAHWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C8H12N2/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16(20)21)9-14(13)18-15;1-6(2)8-4-3-7(9)5-10-8/h3-9H,1-2H3,(H,17,18)(H,20,21);3-6H,9H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine?
2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine has a molecular weight of 417.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxylic acid;6-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 175415381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).