1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole

C22H27ClN2O2 — CID 134103027

IUPAC1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole
SMILESCCCCOc1ccc(CCOn2c(C)nc3c(C)cc(C)cc32)cc1Cl
InChIInChI=1S/C22H27ClN2O2/c1-5-6-10-26-21-8-7-18(14-19(21)23)9-11-27-25-17(4)24-22-16(3)12-15(2)13-20(22)25/h7-8,12-14H,5-6,9-11H2,1-4H3
InChIKeyYGCPCIVDSGFDBX-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole

1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole (PubChem CID 134103027) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole.

Molecular Properties

Compound Name1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole
PubChem CID134103027
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole
SMILESCCCCOc1ccc(CCOn2c(C)nc3c(C)cc(C)cc32)cc1Cl
InChIInChI=1S/C22H27ClN2O2/c1-5-6-10-26-21-8-7-18(14-19(21)23)9-11-27-25-17(4)24-22-16(3)12-15(2)13-20(22)25/h7-8,12-14H,5-6,9-11H2,1-4H3
InChIKeyYGCPCIVDSGFDBX-UHFFFAOYSA-N
XLogP5.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylbenzimidazole-4-carbonitrile
CID 134116012
1-[2-(3-chloro-4-prop-2-ynoxyphenyl)ethoxy]-2-methylbenzimidazole
CID 134102988
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
O-[(4-butoxy-3-chlorophenyl)methyl]hydroxylamine
CID 13380966
1-[2-(3-methoxyphenyl)ethoxy]-2,4-dimethylbenzimidazole
CID 91261174
2-butoxy-5-[2-[(2,4-dimethylbenzimidazol-1-yl)amino]ethyl]benzonitrile
CID 134115708
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
CID 155000329

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole?
The IUPAC name of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole (CID 134103027) is 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole.
What is the SMILES notation for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole?
The canonical SMILES for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole is CCCCOc1ccc(CCOn2c(C)nc3c(C)cc(C)cc32)cc1Cl.
What is the InChIKey of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole?
The InChIKey is YGCPCIVDSGFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-5-6-10-26-21-8-7-18(14-19(21)23)9-11-27-25-17(4)24-22-16(3)12-15(2)13-20(22)25/h7-8,12-14H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole?
1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole has a molecular weight of 386.92 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxy-3-chlorophenyl)ethoxy]-2,4,6-trimethylbenzimidazole is sourced from PubChem (CID 134103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).