chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate

C38H58Cl4N6O6 — CID 158037626

IUPACchloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate
SMILESCC(CO)OC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CC(O)COC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CCCl.CCCl
InChIInChI=1S/2C17H24ClN3O3.2C2H5Cl/c1-12(22)11-24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;1-12(11-22)24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;2*1-2-3/h2*6-7,10,12,19,22H,3-5,8-9,11H2,1-2H3;2*2H2,1H3
InChIKeyFHYLEUBOKLIKDN-UHFFFAOYSA-N
MW836.73 g/mol
LogP7.43
Rot. Bonds18

About chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate

chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 158037626) has the molecular formula C38H58Cl4N6O6 and a molecular weight of 836.73 g/mol. Its IUPAC name is chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Namechloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate
PubChem CID158037626
Molecular FormulaC38H58Cl4N6O6
Molecular Weight836.73 g/mol
Exact Mass834.32
IUPAC Namechloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate
SMILESCC(CO)OC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CC(O)COC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CCCl.CCCl
InChIInChI=1S/2C17H24ClN3O3.2C2H5Cl/c1-12(22)11-24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;1-12(11-22)24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;2*1-2-3/h2*6-7,10,12,19,22H,3-5,8-9,11H2,1-2H3;2*2H2,1H3
InChIKeyFHYLEUBOKLIKDN-UHFFFAOYSA-N
XLogP7.43
TPSA152.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.73
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate (CID 158037626) is chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate is CC(CO)OC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CC(O)COC(=O)CCCc1nc2cc(NCCCl)ccc2n1C.CCCl.CCCl.
What is the InChIKey of chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is FHYLEUBOKLIKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24ClN3O3.2C2H5Cl/c1-12(22)11-24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;1-12(11-22)24-17(23)5-3-4-16-20-14-10-13(19-9-8-18)6-7-15(14)21(16)2;2*1-2-3/h2*6-7,10,12,19,22H,3-5,8-9,11H2,1-2H3;2*2H2,1H3.
What are the key properties of chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate?
chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 836.73 g/mol, XLogP of 7.43, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;1-hydroxypropan-2-yl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate;2-hydroxypropyl 4-[5-(2-chloroethylamino)-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 158037626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).