4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid

C16H22ClN3O4 — CID 118753455

IUPAC4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCCl)cc21
InChIInChI=1S/C16H22ClN3O4/c1-19-13-10-11(20(7-6-17)8-9-21)2-3-12(13)18-16(19)14(22)4-5-15(23)24/h2-3,10,14,21-22H,4-9H2,1H3,(H,23,24)
InChIKeyOMKWCUKSYQAHHD-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.51
Rot. Bonds9

About 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid

4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (PubChem CID 118753455) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
PubChem CID118753455
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCCl)cc21
InChIInChI=1S/C16H22ClN3O4/c1-19-13-10-11(20(7-6-17)8-9-21)2-3-12(13)18-16(19)14(22)4-5-15(23)24/h2-3,10,14,21-22H,4-9H2,1H3,(H,23,24)
InChIKeyOMKWCUKSYQAHHD-UHFFFAOYSA-N
XLogP1.51
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (CID 118753455) is 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is Cn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCCl)cc21.
What is the InChIKey of 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The InChIKey is OMKWCUKSYQAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O4/c1-19-13-10-11(20(7-6-17)8-9-21)2-3-12(13)18-16(19)14(22)4-5-15(23)24/h2-3,10,14,21-22H,4-9H2,1H3,(H,23,24).
What are the key properties of 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid has a molecular weight of 355.82 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-chloroethyl(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 118753455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).