1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one

C13H21N3O — CID 114533209

IUPAC1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1CCC(N)CC1
InChIInChI=1S/C13H21N3O/c1-16-9-8-15-13(16)7-6-12(17)10-2-4-11(14)5-3-10/h8-11H,2-7,14H2,1H3
InChIKeyXWNZNUIOAJNOMP-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.44
Rot. Bonds4

About 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 114533209) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID114533209
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1CCC(N)CC1
InChIInChI=1S/C13H21N3O/c1-16-9-8-15-13(16)7-6-12(17)10-2-4-11(14)5-3-10/h8-11H,2-7,14H2,1H3
InChIKeyXWNZNUIOAJNOMP-UHFFFAOYSA-N
XLogP1.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-5-(1-methylimidazol-2-yl)pentan-1-one
CID 114532079
1-(2-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533280
1-(3-methylcyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529463
1-(2-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811939
1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533288
1-(1-aminocyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533271
1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811960
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
3-(1-methylimidazol-2-yl)-1-morpholin-3-ylpropan-1-one
CID 114533270
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
2-amino-2-cyclopropyl-N-[2-(1-methylimidazol-2-yl)ethyl]propanamide
CID 61212990
3-methyl-3-[2-(1-methylimidazol-2-yl)ethyl]cyclopentan-1-amine
CID 114532157

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 114533209) is 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)C1CCC(N)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is XWNZNUIOAJNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-9-8-15-13(16)7-6-12(17)10-2-4-11(14)5-3-10/h8-11H,2-7,14H2,1H3.
What are the key properties of 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 114533209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).