1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol

C20H24ClN3O2 — CID 2859716

IUPAC1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2/c1-2-3-12-23-18-6-4-5-7-19(18)24(20(23)22)13-16(25)14-26-17-10-8-15(21)9-11-17/h4-11,16,22,25H,2-3,12-14H2,1H3/b22-20+
InChIKeyDXJYMDWCYWQLET-LSDHQDQOSA-N
MW373.88 g/mol
LogP3.82
Rot. Bonds8

About 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol

1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 2859716) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID2859716
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2/c1-2-3-12-23-18-6-4-5-7-19(18)24(20(23)22)13-16(25)14-26-17-10-8-15(21)9-11-17/h4-11,16,22,25H,2-3,12-14H2,1H3/b22-20+
InChIKeyDXJYMDWCYWQLET-LSDHQDQOSA-N
XLogP3.82
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol (CID 2859716) is 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol is [H]/N=c1\n(CCCC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is DXJYMDWCYWQLET-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-2-3-12-23-18-6-4-5-7-19(18)24(20(23)22)13-16(25)14-26-17-10-8-15(21)9-11-17/h4-11,16,22,25H,2-3,12-14H2,1H3/b22-20+.
What are the key properties of 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 373.88 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 2859716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).