2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile

C18H18N4O — CID 71085650

IUPAC2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile
SMILESCCCOc1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C18H18N4O/c1-2-9-23-15-6-3-13(4-7-15)18(11-19)22-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,12,18,22H,2,9H2,1H3,(H,20,21)
InChIKeyAXRSHRBSCUUNHT-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.03
Rot. Bonds6

About 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile

2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile (PubChem CID 71085650) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile
PubChem CID71085650
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile
SMILESCCCOc1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C18H18N4O/c1-2-9-23-15-6-3-13(4-7-15)18(11-19)22-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,12,18,22H,2,9H2,1H3,(H,20,21)
InChIKeyAXRSHRBSCUUNHT-UHFFFAOYSA-N
XLogP4.03
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide
CID 146440365
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
2-(propan-2-ylamino)-2-(4-propoxyphenyl)acetonitrile
CID 55079162
4-(3H-benzimidazol-5-yloxy)butanenitrile
CID 84816220
2-(cyclopropylamino)-2-(4-propoxyphenyl)acetonitrile
CID 62496121
N-(3H-benzimidazol-5-ylmethyl)-2-(4-propoxyphenyl)aniline
CID 135347319
2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
CID 146422654
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021
2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile
CID 146422633
3-(3H-benzimidazol-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 53131365

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile?
The IUPAC name of 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile (CID 71085650) is 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile is CCCOc1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile?
The InChIKey is AXRSHRBSCUUNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-9-23-15-6-3-13(4-7-15)18(11-19)22-14-5-8-16-17(10-14)21-12-20-16/h3-8,10,12,18,22H,2,9H2,1H3,(H,20,21).
What are the key properties of 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile?
2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile has a molecular weight of 306.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile is sourced from PubChem (CID 71085650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).