(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone

C14H21N3O2 — CID 130180219

IUPAC(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone
SMILESCN/C(C(=O)N1CCOC[C@@H]1C)=C1/C=CC=CC1N
InChIInChI=1S/C14H21N3O2/c1-10-9-19-8-7-17(10)14(18)13(16-2)11-5-3-4-6-12(11)15/h3-6,10,12,16H,7-9,15H2,1-2H3/b13-11-/t10-,12?/m0/s1
InChIKeyZAWJANQFHVETGR-BUQXEMJHSA-N
MW263.34 g/mol
LogP0.16
Rot. Bonds2

About (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone

(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone (PubChem CID 130180219) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone
PubChem CID130180219
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone
SMILESCN/C(C(=O)N1CCOC[C@@H]1C)=C1/C=CC=CC1N
InChIInChI=1S/C14H21N3O2/c1-10-9-19-8-7-17(10)14(18)13(16-2)11-5-3-4-6-12(11)15/h3-6,10,12,16H,7-9,15H2,1-2H3/b13-11-/t10-,12?/m0/s1
InChIKeyZAWJANQFHVETGR-BUQXEMJHSA-N
XLogP0.16
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone?
The IUPAC name of (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone (CID 130180219) is (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone.
What is the SMILES notation for (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone?
The canonical SMILES for (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone is CN/C(C(=O)N1CCOC[C@@H]1C)=C1/C=CC=CC1N.
What is the InChIKey of (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone?
The InChIKey is ZAWJANQFHVETGR-BUQXEMJHSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-9-19-8-7-17(10)14(18)13(16-2)11-5-3-4-6-12(11)15/h3-6,10,12,16H,7-9,15H2,1-2H3/b13-11-/t10-,12?/m0/s1.
What are the key properties of (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone?
(2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-aminocyclohexa-2,4-dien-1-ylidene)-2-(methylamino)-1-[(3S)-3-methylmorpholin-4-yl]ethanone is sourced from PubChem (CID 130180219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).