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

C16H21Cl2N3O3 — CID 118753452

IUPAC4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCCl)CCCl)cc21
InChIInChI=1S/C16H21Cl2N3O3/c1-20-13-10-11(21(8-6-17)9-7-18)2-3-12(13)19-16(20)14(22)4-5-15(23)24/h2-3,10,14,22H,4-9H2,1H3,(H,23,24)
InChIKeySUWGFEOFPMUTTO-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.76
Rot. Bonds9

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

4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (PubChem CID 118753452) has the molecular formula C16H21Cl2N3O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
PubChem CID118753452
Molecular FormulaC16H21Cl2N3O3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Name4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCCl)CCCl)cc21
InChIInChI=1S/C16H21Cl2N3O3/c1-20-13-10-11(21(8-6-17)9-7-18)2-3-12(13)19-16(20)14(22)4-5-15(23)24/h2-3,10,14,22H,4-9H2,1H3,(H,23,24)
InChIKeySUWGFEOFPMUTTO-UHFFFAOYSA-N
XLogP2.76
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[6-[bis(2-chloroethyl)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-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (CID 118753452) is 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is Cn1c(C(O)CCC(=O)O)nc2ccc(N(CCCl)CCCl)cc21.
What is the InChIKey of 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The InChIKey is SUWGFEOFPMUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3/c1-20-13-10-11(21(8-6-17)9-7-18)2-3-12(13)19-16(20)14(22)4-5-15(23)24/h2-3,10,14,22H,4-9H2,1H3,(H,23,24).
What are the key properties of 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid has a molecular weight of 374.27 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 118753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).