3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one

C18H31ClN4O3 — CID 163720875

IUPAC3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCCN(CC)C1CCN(C(=O)CC(O)c2ncc(Cl)n2CCCO)CC1
InChIInChI=1S/C18H31ClN4O3/c1-3-21(4-2)14-6-9-22(10-7-14)17(26)12-15(25)18-20-13-16(19)23(18)8-5-11-24/h13-15,24-25H,3-12H2,1-2H3
InChIKeyKRLNEOAOYAYCTH-UHFFFAOYSA-N
MW386.92 g/mol
LogP1.68
Rot. Bonds9

About 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one

3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (PubChem CID 163720875) has the molecular formula C18H31ClN4O3 and a molecular weight of 386.92 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
PubChem CID163720875
Molecular FormulaC18H31ClN4O3
Molecular Weight386.92 g/mol
Exact Mass386.21
IUPAC Name3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one
SMILESCCN(CC)C1CCN(C(=O)CC(O)c2ncc(Cl)n2CCCO)CC1
InChIInChI=1S/C18H31ClN4O3/c1-3-21(4-2)14-6-9-22(10-7-14)17(26)12-15(25)18-20-13-16(19)23(18)8-5-11-24/h13-15,24-25H,3-12H2,1-2H3
InChIKeyKRLNEOAOYAYCTH-UHFFFAOYSA-N
XLogP1.68
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one (CID 163720875) is 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is CCN(CC)C1CCN(C(=O)CC(O)c2ncc(Cl)n2CCCO)CC1.
What is the InChIKey of 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
The InChIKey is KRLNEOAOYAYCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN4O3/c1-3-21(4-2)14-6-9-22(10-7-14)17(26)12-15(25)18-20-13-16(19)23(18)8-5-11-24/h13-15,24-25H,3-12H2,1-2H3.
What are the key properties of 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one?
3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one has a molecular weight of 386.92 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-hydroxypropyl)imidazol-2-yl]-1-[4-(diethylamino)piperidin-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 163720875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).