1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile

C21H22ClN3O2 — CID 134116012

IUPAC1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile
SMILESCCCCOc1ccc(CCOn2c(C)nc3c(C#N)cccc32)cc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-3-4-11-26-20-9-8-16(13-18(20)22)10-12-27-25-15(2)24-21-17(14-23)6-5-7-19(21)25/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyQAKFBXJBMWXOHY-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.72
Rot. Bonds8

About 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile

1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile (PubChem CID 134116012) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile
PubChem CID134116012
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile
SMILESCCCCOc1ccc(CCOn2c(C)nc3c(C#N)cccc32)cc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-3-4-11-26-20-9-8-16(13-18(20)22)10-12-27-25-15(2)24-21-17(14-23)6-5-7-19(21)25/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyQAKFBXJBMWXOHY-UHFFFAOYSA-N
XLogP4.72
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole
CID 134103027
1-[2-(3-chloro-4-prop-2-ynoxyphenyl)ethoxy]-2-methylbenzimidazole
CID 134102988
2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
CID 134115708
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
1-[2-(3-methoxyphenyl)ethoxy]-2,4-dimethylbenzimidazole
CID 91261174
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
O-[(4-butoxy-3-chlorophenyl)methyl]hydroxylamine
CID 13380966
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
2-chloro-4-decoxybenzonitrile
CID 102724082

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile?
The IUPAC name of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile (CID 134116012) is 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile?
The canonical SMILES for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile is CCCCOc1ccc(CCOn2c(C)nc3c(C#N)cccc32)cc1Cl.
What is the InChIKey of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile?
The InChIKey is QAKFBXJBMWXOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-3-4-11-26-20-9-8-16(13-18(20)22)10-12-27-25-15(2)24-21-17(14-23)6-5-7-19(21)25/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile?
1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile has a molecular weight of 383.88 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2-methylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 134116012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).