3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one

C13H21ClN4O2 — CID 155772650

IUPAC3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2ncc(Cl)n2C)C1
InChIInChI=1S/C13H21ClN4O2/c1-16(2)9-4-5-18(8-9)12(20)6-10(19)13-15-7-11(14)17(13)3/h7,9-10,19H,4-6,8H2,1-3H3
InChIKeyAIKKYGAWELJLAI-UHFFFAOYSA-N
MW300.79 g/mol
LogP0.66
Rot. Bonds4

About 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one

3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 155772650) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one
PubChem CID155772650
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one
SMILESCN(C)C1CCN(C(=O)CC(O)c2ncc(Cl)n2C)C1
InChIInChI=1S/C13H21ClN4O2/c1-16(2)9-4-5-18(8-9)12(20)6-10(19)13-15-7-11(14)17(13)3/h7,9-10,19H,4-6,8H2,1-3H3
InChIKeyAIKKYGAWELJLAI-UHFFFAOYSA-N
XLogP0.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one (CID 155772650) is 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one is CN(C)C1CCN(C(=O)CC(O)c2ncc(Cl)n2C)C1.
What is the InChIKey of 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is AIKKYGAWELJLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-16(2)9-4-5-18(8-9)12(20)6-10(19)13-15-7-11(14)17(13)3/h7,9-10,19H,4-6,8H2,1-3H3.
What are the key properties of 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one?
3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 300.79 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylimidazol-2-yl)-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 155772650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).