5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile

C26H26N4O2 — CID 44526186

IUPAC5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCC(CN(C)C)Oc1ccc2[nH]c(-c3cccc(OCc4ccccc4)c3)nc2c1C#N
InChIInChI=1S/C26H26N4O2/c1-18(16-30(2)3)32-24-13-12-23-25(22(24)15-27)29-26(28-23)20-10-7-11-21(14-20)31-17-19-8-5-4-6-9-19/h4-14,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyZMAHRMASHRRGSY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.01
Rot. Bonds8

About 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile

5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 44526186) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile
PubChem CID44526186
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile
SMILESCC(CN(C)C)Oc1ccc2[nH]c(-c3cccc(OCc4ccccc4)c3)nc2c1C#N
InChIInChI=1S/C26H26N4O2/c1-18(16-30(2)3)32-24-13-12-23-25(22(24)15-27)29-26(28-23)20-10-7-11-21(14-20)31-17-19-8-5-4-6-9-19/h4-14,18H,16-17H2,1-3H3,(H,28,29)
InChIKeyZMAHRMASHRRGSY-UHFFFAOYSA-N
XLogP5.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
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CID 17755233
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
4-amino-3-(1H-benzimidazol-2-yl)-5-(1-methylpiperidin-3-yl)oxy-1H-quinolin-2-one
CID 135674167
7H-(1)Benzopyrano(3',2':3,4)pyrido(1,2-a)benzimidazole-6-carbonitrile, 3-(diethylamino)-7-imino-
CID 104185
4-Amino-2-(3-{2-ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenol
CID 44274929
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44274931
4-Amino-2-(3-{2-ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenol
CID 44275239
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44275249
3-(5-Methoxy-1H-benzoimidazol-2-yl)-phenylamine
CID 754001
5-Ethoxy-2-phenyl-1H-benzoimidazole
CID 648054

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile (CID 44526186) is 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile is CC(CN(C)C)Oc1ccc2[nH]c(-c3cccc(OCc4ccccc4)c3)nc2c1C#N.
What is the InChIKey of 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile?
The InChIKey is ZMAHRMASHRRGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18(16-30(2)3)32-24-13-12-23-25(22(24)15-27)29-26(28-23)20-10-7-11-21(14-20)31-17-19-8-5-4-6-9-19/h4-14,18H,16-17H2,1-3H3,(H,28,29).
What are the key properties of 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile?
5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)propan-2-yloxy]-2-(3-phenylmethoxyphenyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 44526186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).