1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol

C22H29ClN4O2 — CID 2859137

IUPAC1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O2/c1-3-25(4-2)13-14-26-20-7-5-6-8-21(20)27(22(26)24)15-18(28)16-29-19-11-9-17(23)10-12-19/h5-12,18,24,28H,3-4,13-16H2,1-2H3/b24-22+
InChIKeyBMYZMZJZHZOWRG-ZNTNEXAZSA-N
MW416.95 g/mol
LogP3.36
Rot. Bonds10

About 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol

1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol (PubChem CID 2859137) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol
PubChem CID2859137
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol
SMILES[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O2/c1-3-25(4-2)13-14-26-20-7-5-6-8-21(20)27(22(26)24)15-18(28)16-29-19-11-9-17(23)10-12-19/h5-12,18,24,28H,3-4,13-16H2,1-2H3/b24-22+
InChIKeyBMYZMZJZHZOWRG-ZNTNEXAZSA-N
XLogP3.36
TPSA66.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol (CID 2859137) is 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol is [H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol?
The InChIKey is BMYZMZJZHZOWRG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-3-25(4-2)13-14-26-20-7-5-6-8-21(20)27(22(26)24)15-18(28)16-29-19-11-9-17(23)10-12-19/h5-12,18,24,28H,3-4,13-16H2,1-2H3/b24-22+.
What are the key properties of 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol?
1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol has a molecular weight of 416.95 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 2859137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).