3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine

C25H46N4O — CID 134566370

IUPAC3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine
SMILESCCCCCCCCCC1C(NC2CCC(N)CC2)=CC(N2CCOCC2)=CC1N
InChIInChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-23-24(27)18-22(29-14-16-30-17-15-29)19-25(23)28-21-12-10-20(26)11-13-21/h18-21,23-24,28H,2-17,26-27H2,1H3
InChIKeyYXFIODQLBURNER-UHFFFAOYSA-N
MW418.67 g/mol
LogP4.04
Rot. Bonds11

About 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine

3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 134566370) has the molecular formula C25H46N4O and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine
PubChem CID134566370
Molecular FormulaC25H46N4O
Molecular Weight418.67 g/mol
Exact Mass418.37
IUPAC Name3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine
SMILESCCCCCCCCCC1C(NC2CCC(N)CC2)=CC(N2CCOCC2)=CC1N
InChIInChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-23-24(27)18-22(29-14-16-30-17-15-29)19-25(23)28-21-12-10-20(26)11-13-21/h18-21,23-24,28H,2-17,26-27H2,1H3
InChIKeyYXFIODQLBURNER-UHFFFAOYSA-N
XLogP4.04
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine (CID 134566370) is 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine is CCCCCCCCCC1C(NC2CCC(N)CC2)=CC(N2CCOCC2)=CC1N.
What is the InChIKey of 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is YXFIODQLBURNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O/c1-2-3-4-5-6-7-8-9-23-24(27)18-22(29-14-16-30-17-15-29)19-25(23)28-21-12-10-20(26)11-13-21/h18-21,23-24,28H,2-17,26-27H2,1H3.
What are the key properties of 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine?
3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 418.67 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-aminocyclohexyl)-5-morpholin-4-yl-2-nonylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 134566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).