ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate

C19H25NO2 — CID 7315726

IUPACethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@@H](C2CCCCC2)[C@@H]1C(=O)OCC
InChIInChI=1S/C19H25NO2/c1-2-22-19(21)17-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)18(17)20/h6-7,10-11,13,16-17,20H,2-5,8-9,12H2,1H3/b20-18+/t16-,17-/m0/s1
InChIKeyGRVNPOIMIWFKGR-QEGOHHEBSA-N
MW299.41 g/mol
LogP3.99
Rot. Bonds3

About ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate

ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 7315726) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID7315726
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Nameethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILES[H]/N=C1\c2ccccc2C[C@@H](C2CCCCC2)[C@@H]1C(=O)OCC
InChIInChI=1S/C19H25NO2/c1-2-22-19(21)17-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)18(17)20/h6-7,10-11,13,16-17,20H,2-5,8-9,12H2,1H3/b20-18+/t16-,17-/m0/s1
InChIKeyGRVNPOIMIWFKGR-QEGOHHEBSA-N
XLogP3.99
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.99
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

(4Z)-4-phenyl-4-[4-[(E)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutoxyimino]butanoic acid
CID 46229869
(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
methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
CID 118724460
(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)-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-[(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 (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 7315726) is ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate is [H]/N=C1\c2ccccc2C[C@@H](C2CCCCC2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is GRVNPOIMIWFKGR-QEGOHHEBSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-22-19(21)17-16(13-8-4-3-5-9-13)12-14-10-6-7-11-15(14)18(17)20/h6-7,10-11,13,16-17,20H,2-5,8-9,12H2,1H3/b20-18+/t16-,17-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate?
ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-cyclohexyl-1-imino-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 7315726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).