2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol

C20H28Cl2N4O2 — CID 123464438

IUPAC2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(N2CCC(C(O)NC3CCCC3)CC2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H28Cl2N4O2/c21-15-11-17-18(12-16(15)22)26(9-10-27)20(24-17)25-7-5-13(6-8-25)19(28)23-14-3-1-2-4-14/h11-14,19,23,27-28H,1-10H2
InChIKeyRZSNRAIEMPOICG-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.40
Rot. Bonds6

About 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol

2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol (PubChem CID 123464438) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol
PubChem CID123464438
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol
SMILESOCCn1c(N2CCC(C(O)NC3CCCC3)CC2)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H28Cl2N4O2/c21-15-11-17-18(12-16(15)22)26(9-10-27)20(24-17)25-7-5-13(6-8-25)19(28)23-14-3-1-2-4-14/h11-14,19,23,27-28H,1-10H2
InChIKeyRZSNRAIEMPOICG-UHFFFAOYSA-N
XLogP3.40
TPSA73.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol?
The IUPAC name of 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol (CID 123464438) is 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol.
What is the SMILES notation for 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol?
The canonical SMILES for 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol is OCCn1c(N2CCC(C(O)NC3CCCC3)CC2)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol?
The InChIKey is RZSNRAIEMPOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N4O2/c21-15-11-17-18(12-16(15)22)26(9-10-27)20(24-17)25-7-5-13(6-8-25)19(28)23-14-3-1-2-4-14/h11-14,19,23,27-28H,1-10H2.
What are the key properties of 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol?
2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol has a molecular weight of 427.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-2-[4-[(cyclopentylamino)-hydroxymethyl]piperidin-1-yl]benzimidazol-1-yl]ethanol is sourced from PubChem (CID 123464438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).