N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C25H47N5O2 — CID 140515848

IUPACN-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCOC1CCC(C2CNC(NC3CCC(CN4CCC(N(C)C(C)=O)C4)CC3)NC2)CC1
InChIInChI=1S/C25H47N5O2/c1-18(31)29(2)23-12-13-30(17-23)16-19-4-8-22(9-5-19)28-25-26-14-21(15-27-25)20-6-10-24(32-3)11-7-20/h19-28H,4-17H2,1-3H3
InChIKeyKWMMVDJHIHSLPK-UHFFFAOYSA-N
MW449.68 g/mol
LogP1.99
Rot. Bonds7

About N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 140515848) has the molecular formula C25H47N5O2 and a molecular weight of 449.68 g/mol. Its IUPAC name is N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID140515848
Molecular FormulaC25H47N5O2
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC NameN-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCOC1CCC(C2CNC(NC3CCC(CN4CCC(N(C)C(C)=O)C4)CC3)NC2)CC1
InChIInChI=1S/C25H47N5O2/c1-18(31)29(2)23-12-13-30(17-23)16-19-4-8-22(9-5-19)28-25-26-14-21(15-27-25)20-6-10-24(32-3)11-7-20/h19-28H,4-17H2,1-3H3
InChIKeyKWMMVDJHIHSLPK-UHFFFAOYSA-N
XLogP1.99
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516012
1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidine-4-carboxamide
CID 140515938
ethyl 2-[1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidin-4-yl]acetate
CID 140516163
1-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexanecarbonyl]piperidine-4-carboxamide
CID 140515803
N-(2-amino-2-oxoethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140516046
[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 140516044
5-(4-methoxycyclohexyl)-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140515870
N-[4-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-5-(4-methoxycyclohexyl)-1,3-diazinan-2-amine
CID 140515824
methyl (2S,4R)-4-hydroxy-1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]oxyethyl]pyrrolidine-2-carboxylate
CID 140515777
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]methanone
CID 140515820
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
5-(4-methoxycyclohexyl)-N-[4-[2-[methyl(prop-2-ynyl)amino]ethoxy]cyclohexyl]-1,3-diazinan-2-amine
CID 140516084

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 140515848) is N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is COC1CCC(C2CNC(NC3CCC(CN4CCC(N(C)C(C)=O)C4)CC3)NC2)CC1.
What is the InChIKey of N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is KWMMVDJHIHSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O2/c1-18(31)29(2)23-12-13-30(17-23)16-19-4-8-22(9-5-19)28-25-26-14-21(15-27-25)20-6-10-24(32-3)11-7-20/h19-28H,4-17H2,1-3H3.
What are the key properties of N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 449.68 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 140515848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).