N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide

C13H23N3O2 — CID 89214851

IUPACN-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide
SMILESC=CC(C/C=C(\N)N1C[C@@H](C)O[C@@H](C)C1)NC=O
InChIInChI=1S/C13H23N3O2/c1-4-12(15-9-17)5-6-13(14)16-7-10(2)18-11(3)8-16/h4,6,9-12H,1,5,7-8,14H2,2-3H3,(H,15,17)/b13-6+/t10-,11+,12?
InChIKeyOSQBEWRLGQPQEM-IVTDPIIGSA-N
MW253.35 g/mol
LogP0.59
Rot. Bonds6

About N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide

N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide (PubChem CID 89214851) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide.

Molecular Properties

Compound NameN-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide
PubChem CID89214851
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide
SMILESC=CC(C/C=C(\N)N1C[C@@H](C)O[C@@H](C)C1)NC=O
InChIInChI=1S/C13H23N3O2/c1-4-12(15-9-17)5-6-13(14)16-7-10(2)18-11(3)8-16/h4,6,9-12H,1,5,7-8,14H2,2-3H3,(H,15,17)/b13-6+/t10-,11+,12?
InChIKeyOSQBEWRLGQPQEM-IVTDPIIGSA-N
XLogP0.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide?
The IUPAC name of N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide (CID 89214851) is N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide.
What is the SMILES notation for N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide?
The canonical SMILES for N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide is C=CC(C/C=C(\N)N1C[C@@H](C)O[C@@H](C)C1)NC=O.
What is the InChIKey of N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide?
The InChIKey is OSQBEWRLGQPQEM-IVTDPIIGSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-12(15-9-17)5-6-13(14)16-7-10(2)18-11(3)8-16/h4,6,9-12H,1,5,7-8,14H2,2-3H3,(H,15,17)/b13-6+/t10-,11+,12?.
What are the key properties of N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide?
N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide has a molecular weight of 253.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-6-amino-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]hexa-1,5-dien-3-yl]formamide is sourced from PubChem (CID 89214851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).