3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one

C17H28N2O2 — CID 91114607

IUPAC3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one
SMILESCCC(C)C(N)C(=O)CC1C=CC(N2CCOCC2)=CC1
InChIInChI=1S/C17H28N2O2/c1-3-13(2)17(18)16(20)12-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4,6-7,13-14,17H,3,5,8-12,18H2,1-2H3
InChIKeyIMJIMKXCWGFYIX-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.11
Rot. Bonds6

About 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one

3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one (PubChem CID 91114607) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one.

Molecular Properties

Compound Name3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one
PubChem CID91114607
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one
SMILESCCC(C)C(N)C(=O)CC1C=CC(N2CCOCC2)=CC1
InChIInChI=1S/C17H28N2O2/c1-3-13(2)17(18)16(20)12-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4,6-7,13-14,17H,3,5,8-12,18H2,1-2H3
InChIKeyIMJIMKXCWGFYIX-UHFFFAOYSA-N
XLogP2.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-morpholin-4-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 134570528
(2S,3S)-2-amino-3-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 58441866
5-amino-6-methyl-1-morpholin-4-yloctan-4-one
CID 76787155
1-(4-morpholin-4-ylphenyl)propan-1-amine
CID 103693302
(2S)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methylpentan-1-one
CID 61173212
4-amino-1-cyclopropyl-5-methylheptan-3-one
CID 116552846
3-methyl-2-morpholin-4-ylpentanoic acid
CID 61319548
2-amino-3-methyl-N-(oxan-4-yl)pentanamide
CID 43610144
bis((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);oxalic acid
CID 134229716
(2S,3S)-2-amino-3-methyl-N-(1,1,2,2-tetradeuterio-2-morpholin-4-ylethyl)pentanamide
CID 71313294
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969
ethyl 7-amino-5-morpholin-4-ylcyclohepta-1,4,6-triene-1-carboxylate
CID 144744843

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one?
The IUPAC name of 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one (CID 91114607) is 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one.
What is the SMILES notation for 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one?
The canonical SMILES for 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one is CCC(C)C(N)C(=O)CC1C=CC(N2CCOCC2)=CC1.
What is the InChIKey of 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one?
The InChIKey is IMJIMKXCWGFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-13(2)17(18)16(20)12-14-4-6-15(7-5-14)19-8-10-21-11-9-19/h4,6-7,13-14,17H,3,5,8-12,18H2,1-2H3.
What are the key properties of 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one?
3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one has a molecular weight of 292.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-1-(4-morpholin-4-ylcyclohexa-2,4-dien-1-yl)hexan-2-one is sourced from PubChem (CID 91114607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).