ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate

C21H29NO2 — CID 91041202

IUPACethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C(CCC)C2(CCCCC2)C1C(=O)OCC
InChIInChI=1S/C21H29NO2/c1-3-10-17-15-11-6-7-12-16(15)19(22)18(20(23)24-4-2)21(17)13-8-5-9-14-21/h6-7,11-12,17-18,22H,3-5,8-10,13-14H2,1-2H3/b22-19+
InChIKeyWJJPMADUTGPIJG-ZBJSNUHESA-N
MW327.47 g/mol
LogP5.08
Rot. Bonds4

About ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate

ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate (PubChem CID 91041202) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
PubChem CID91041202
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C(CCC)C2(CCCCC2)C1C(=O)OCC
InChIInChI=1S/C21H29NO2/c1-3-10-17-15-11-6-7-12-16(15)19(22)18(20(23)24-4-2)21(17)13-8-5-9-14-21/h6-7,11-12,17-18,22H,3-5,8-10,13-14H2,1-2H3/b22-19+
InChIKeyWJJPMADUTGPIJG-ZBJSNUHESA-N
XLogP5.08
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4aS,9E,10aR)-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52943924
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-enoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945141
(1R,4aS,9E,10aR)-1,4a-dimethyl-7-propan-2-yl-9-prop-2-ynoxyimino-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52945167
(1R,4aS,9E,10aR)-1,4a-dimethyl-9-(3-phenylpropoxyimino)-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52946388
(1R,4aS,9E,10aR)-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52949969
(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134135826
(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-enoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134136378
(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134136989
(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134138296
(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134139086
(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134139589
(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134140736

Frequently Asked Questions

What is the IUPAC name of ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate?
The IUPAC name of ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate (CID 91041202) is ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate is [H]/N=C1\c2ccccc2C(CCC)C2(CCCCC2)C1C(=O)OCC.
What is the InChIKey of ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate?
The InChIKey is WJJPMADUTGPIJG-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-10-17-15-11-6-7-12-16(15)19(22)18(20(23)24-4-2)21(17)13-8-5-9-14-21/h6-7,11-12,17-18,22H,3-5,8-10,13-14H2,1-2H3/b22-19+.
What are the key properties of ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate?
ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-imino-4-propylspiro[2,4-dihydronaphthalene-3,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 91041202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).