benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one

C19H20ClN5O2 — CID 121379960

IUPACbenzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one
SMILESO=C1N(Cl)C2=CC=CCC2N1C1CCNCC1.O=C1N=c2ccccc2=N1
InChIInChI=1S/C12H16ClN3O.C7H4N2O/c13-16-11-4-2-1-3-10(11)15(12(16)17)9-5-7-14-8-6-9;10-7-8-5-3-1-2-4-6(5)9-7/h1-2,4,9-10,14H,3,5-8H2;1-4H
InChIKeyJBRACJPTSCWOPT-UHFFFAOYSA-N
MW385.86 g/mol
LogP1.90
Rot. Bonds1

About benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one

benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one (PubChem CID 121379960) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Namebenzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one
PubChem CID121379960
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Namebenzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one
SMILESO=C1N(Cl)C2=CC=CCC2N1C1CCNCC1.O=C1N=c2ccccc2=N1
InChIInChI=1S/C12H16ClN3O.C7H4N2O/c13-16-11-4-2-1-3-10(11)15(12(16)17)9-5-7-14-8-6-9;10-7-8-5-3-1-2-4-6(5)9-7/h1-2,4,9-10,14H,3,5-8H2;1-4H
InChIKeyJBRACJPTSCWOPT-UHFFFAOYSA-N
XLogP1.90
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one?
The IUPAC name of benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one (CID 121379960) is benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one.
What is the SMILES notation for benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one?
The canonical SMILES for benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one is O=C1N(Cl)C2=CC=CCC2N1C1CCNCC1.O=C1N=c2ccccc2=N1.
What is the InChIKey of benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one?
The InChIKey is JBRACJPTSCWOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O.C7H4N2O/c13-16-11-4-2-1-3-10(11)15(12(16)17)9-5-7-14-8-6-9;10-7-8-5-3-1-2-4-6(5)9-7/h1-2,4,9-10,14H,3,5-8H2;1-4H.
What are the key properties of benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one?
benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one has a molecular weight of 385.86 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-2-one;1-chloro-3-piperidin-4-yl-3a,4-dihydrobenzimidazol-2-one is sourced from PubChem (CID 121379960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).