(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate

C18H22Cl2N4O2 — CID 87244043

IUPAC(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(ONC1CCCC1)C1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c19-13-9-15-16(10-14(13)20)22-18(21-15)24-7-5-11(6-8-24)17(25)26-23-12-3-1-2-4-12/h9-12,23H,1-8H2,(H,21,22)
InChIKeyWKJNQPLTRZRTRM-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.08
Rot. Bonds4

About (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate

(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate (PubChem CID 87244043) has the molecular formula C18H22Cl2N4O2 and a molecular weight of 397.31 g/mol. Its IUPAC name is (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate
PubChem CID87244043
Molecular FormulaC18H22Cl2N4O2
Molecular Weight397.31 g/mol
Exact Mass396.11
IUPAC Name(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate
SMILESO=C(ONC1CCCC1)C1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C18H22Cl2N4O2/c19-13-9-15-16(10-14(13)20)22-18(21-15)24-7-5-11(6-8-24)17(25)26-23-12-3-1-2-4-12/h9-12,23H,1-8H2,(H,21,22)
InChIKeyWKJNQPLTRZRTRM-UHFFFAOYSA-N
XLogP4.08
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate (CID 87244043) is (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate is O=C(ONC1CCCC1)C1CCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The InChIKey is WKJNQPLTRZRTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O2/c19-13-9-15-16(10-14(13)20)22-18(21-15)24-7-5-11(6-8-24)17(25)26-23-12-3-1-2-4-12/h9-12,23H,1-8H2,(H,21,22).
What are the key properties of (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
(cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopentylamino) 1-(5,6-dichloro-1H-benzimidazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 87244043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).