1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C18H32N4O — CID 97274758

IUPAC1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nccn2CCCN(C)C)C1
InChIInChI=1S/C18H32N4O/c1-15(2)13-17(23)22-10-5-7-16(14-22)18-19-8-12-21(18)11-6-9-20(3)4/h8,12,15-16H,5-7,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyAASSCEKKIRRESX-INIZCTEOSA-N
MW320.48 g/mol
LogP2.59
Rot. Bonds7

About 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 97274758) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID97274758
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nccn2CCCN(C)C)C1
InChIInChI=1S/C18H32N4O/c1-15(2)13-17(23)22-10-5-7-16(14-22)18-19-8-12-21(18)11-6-9-20(3)4/h8,12,15-16H,5-7,9-11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyAASSCEKKIRRESX-INIZCTEOSA-N
XLogP2.59
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 72874438
1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 97194846
1-[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 72921411
1-[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 97281969
[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 97276318
[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 97271614
[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72879685
[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 97268972
[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97196287
[3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 72937065
[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(4,6-dimethyl-3-pyridinyl)methanone
CID 97205887
[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97283595

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 97274758) is 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H](c2nccn2CCCN(C)C)C1.
What is the InChIKey of 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is AASSCEKKIRRESX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N4O/c1-15(2)13-17(23)22-10-5-7-16(14-22)18-19-8-12-21(18)11-6-9-20(3)4/h8,12,15-16H,5-7,9-11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 320.48 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 97274758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).