2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C18H24ClN3O — CID 134793475

IUPAC2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N2CCCC2CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3O/c19-15-4-1-3-14(11-15)12-20-9-6-16(7-10-20)22-13-17-5-2-8-21(17)18(22)23/h1,3-4,11,16-17H,2,5-10,12-13H2
InChIKeyIIYQVHMILBUJQT-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.20
Rot. Bonds3

About 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 134793475) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID134793475
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N2CCCC2CN1C1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3O/c19-15-4-1-3-14(11-15)12-20-9-6-16(7-10-20)22-13-17-5-2-8-21(17)18(22)23/h1,3-4,11,16-17H,2,5-10,12-13H2
InChIKeyIIYQVHMILBUJQT-UHFFFAOYSA-N
XLogP3.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 134793475) is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C1N2CCCC2CN1C1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is IIYQVHMILBUJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c19-15-4-1-3-14(11-15)12-20-9-6-16(7-10-20)22-13-17-5-2-8-21(17)18(22)23/h1,3-4,11,16-17H,2,5-10,12-13H2.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 333.86 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 134793475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).