1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one

C19H31N3O — CID 45269498

IUPAC1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIInChI=1S/C19H31N3O/c1-18(2,3)16-20-14-12-21(17(23)19(4,5)6)10-9-15(14)22(16)11-13-7-8-13/h13H,7-12H2,1-6H3
InChIKeyVTKYOJIFMIOFSP-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.52
Rot. Bonds2

About 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one

1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 45269498) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID45269498
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIInChI=1S/C19H31N3O/c1-18(2,3)16-20-14-12-21(17(23)19(4,5)6)10-9-15(14)22(16)11-13-7-8-13/h13H,7-12H2,1-6H3
InChIKeyVTKYOJIFMIOFSP-UHFFFAOYSA-N
XLogP3.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (CID 45269498) is 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1.
What is the InChIKey of 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VTKYOJIFMIOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-18(2,3)16-20-14-12-21(17(23)19(4,5)6)10-9-15(14)22(16)11-13-7-8-13/h13H,7-12H2,1-6H3.
What are the key properties of 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 317.48 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 45269498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).