4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide

C20H32ClN3O2 — CID 89214766

IUPAC4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C(\Cl)CN1CC(C)OC(C)C1)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C20H32ClN3O2/c1-4-5-19(23-20(25)16-6-8-18(22)9-7-16)10-17(21)13-24-11-14(2)26-15(3)12-24/h4-5,10,14-16,18H,1,6-9,11-13,22H2,2-3H3,(H,23,25)/b17-10+,19-5+
InChIKeyGFBNYVVEUBLLND-DFENANJGSA-N
MW381.95 g/mol
LogP2.92
Rot. Bonds6

About 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide

4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide (PubChem CID 89214766) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide
PubChem CID89214766
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide
SMILESC=C/C=C(\C=C(\Cl)CN1CC(C)OC(C)C1)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C20H32ClN3O2/c1-4-5-19(23-20(25)16-6-8-18(22)9-7-16)10-17(21)13-24-11-14(2)26-15(3)12-24/h4-5,10,14-16,18H,1,6-9,11-13,22H2,2-3H3,(H,23,25)/b17-10+,19-5+
InChIKeyGFBNYVVEUBLLND-DFENANJGSA-N
XLogP2.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide (CID 89214766) is 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide is C=C/C=C(\C=C(\Cl)CN1CC(C)OC(C)C1)NC(=O)C1CCC(N)CC1.
What is the InChIKey of 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide?
The InChIKey is GFBNYVVEUBLLND-DFENANJGSA-N. The full InChI is InChI=1S/C20H32ClN3O2/c1-4-5-19(23-20(25)16-6-8-18(22)9-7-16)10-17(21)13-24-11-14(2)26-15(3)12-24/h4-5,10,14-16,18H,1,6-9,11-13,22H2,2-3H3,(H,23,25)/b17-10+,19-5+.
What are the key properties of 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide?
4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide has a molecular weight of 381.95 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3E,5E)-6-chloro-7-(2,6-dimethylmorpholin-4-yl)hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89214766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).