N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate

C25H39NO5 — CID 144829544

IUPACN-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESC1CCC(NC2CCCCC2)CC1.CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5.C12H23N/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-8,11H,2-6H2,1H3;11-13H,1-10H2
InChIKeyNKNLNJYTLBAPOA-UHFFFAOYSA-N
MW433.59 g/mol
LogP3.93
Rot. Bonds6

About N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate

N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 144829544) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID144829544
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC NameN-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESC1CCC(NC2CCCCC2)CC1.CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C13H16O5.C12H23N/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-8,11H,2-6H2,1H3;11-13H,1-10H2
InChIKeyNKNLNJYTLBAPOA-UHFFFAOYSA-N
XLogP3.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylate
CID 21276347
ethyl 4-[(4-ethylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 60934435
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-(oxan-4-ylamino)cyclohexane-1-carboxylate
CID 54866933
ethyl 4-[(3-propan-2-ylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 103922833
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 60933460
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate (CID 144829544) is N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate is C1CCC(NC2CCCCC2)CC1.CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1.
What is the InChIKey of N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is NKNLNJYTLBAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5.C12H23N/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-8,11H,2-6H2,1H3;11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate?
N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;ethyl 4-(cyclopropanecarbonyl)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 144829544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).