5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine

C23H42N4O2 — CID 140516084

IUPAC5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
SMILESC#CCN(C)CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1
InChIInChI=1S/C23H42N4O2/c1-4-13-27(2)14-15-29-22-11-7-20(8-12-22)26-23-24-16-19(17-25-23)18-5-9-21(28-3)10-6-18/h1,18-26H,5-17H2,2-3H3
InChIKeySRRPGBLQLPOVNH-UHFFFAOYSA-N
MW406.62 g/mol
LogP1.77
Rot. Bonds9

About 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine

5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine (PubChem CID 140516084) has the molecular formula C23H42N4O2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine.

Molecular Properties

Compound Name5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
PubChem CID140516084
Molecular FormulaC23H42N4O2
Molecular Weight406.62 g/mol
Exact Mass406.33
IUPAC Name5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
SMILESC#CCN(C)CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1
InChIInChI=1S/C23H42N4O2/c1-4-13-27(2)14-15-29-22-11-7-20(8-12-22)26-23-24-16-19(17-25-23)18-5-9-21(28-3)10-6-18/h1,18-26H,5-17H2,2-3H3
InChIKeySRRPGBLQLPOVNH-UHFFFAOYSA-N
XLogP1.77
TPSA57.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515824
5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140515870
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
CID 140515777
tert-butyl 2-[[4-[2-[[4-[2-[bis(2-hydroxypropyl)amino]ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
CID 140515813
N-[4-[2-(diethylamino)ethylsulfonyl]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515827
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 140515848
tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
CID 140515742
1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidine-4-carboxamide
CID 140515938
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
5-(4-methylcyclohexyl)-N-[4-(2-piperazin-1-ylethoxy)cyclohexyl]-1,3-diazinan-2-amine;molecular hydrogen
CID 143432935
1-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 140515803

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine?
The IUPAC name of 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine (CID 140516084) is 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine.
What is the SMILES notation for 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine?
The canonical SMILES for 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine is C#CCN(C)CCOC1CCC(NC2NCC(C3CCC(OC)CC3)CN2)CC1.
What is the InChIKey of 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine?
The InChIKey is SRRPGBLQLPOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N4O2/c1-4-13-27(2)14-15-29-22-11-7-20(8-12-22)26-23-24-16-19(17-25-23)18-5-9-21(28-3)10-6-18/h1,18-26H,5-17H2,2-3H3.
What are the key properties of 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine?
5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine has a molecular weight of 406.62 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine is sourced from PubChem (CID 140516084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).