ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate

C20H29NO3 — CID 135055916

IUPACethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](Nc1ccc(OC)cc1)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-24-20(22)11-7-10-19(16-8-5-4-6-9-16)21-17-12-14-18(23-2)15-13-17/h7,11-16,19,21H,3-6,8-10H2,1-2H3/b11-7+/t19-/m0/s1
InChIKeyORNLEZRTQRGYCX-SSVWKNEZSA-N
MW331.46 g/mol
LogP4.57
Rot. Bonds8

About ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate

ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate (PubChem CID 135055916) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
PubChem CID135055916
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](Nc1ccc(OC)cc1)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-24-20(22)11-7-10-19(16-8-5-4-6-9-16)21-17-12-14-18(23-2)15-13-17/h7,11-16,19,21H,3-6,8-10H2,1-2H3/b11-7+/t19-/m0/s1
InChIKeyORNLEZRTQRGYCX-SSVWKNEZSA-N
XLogP4.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
CID 134950990
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
CID 134944528
N-[(1R)-1-cyclohexylethyl]-4-methoxyaniline
CID 101388874
N-[(1S)-1-cyclohexylprop-2-enyl]-4-methoxyaniline
CID 102346213
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
N-(1-cyclohexylprop-2-enyl)-4-methoxyaniline
CID 175468474
cyclohexyl 2-(4-methoxyanilino)propanoate
CID 175094894
ethyl 2-(4-methoxyanilino)-2-(thiolan-3-yl)acetate
CID 107133000
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate (CID 135055916) is ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate is CCOC(=O)/C=C/C[C@H](Nc1ccc(OC)cc1)C1CCCCC1.
What is the InChIKey of ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate?
The InChIKey is ORNLEZRTQRGYCX-SSVWKNEZSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-24-20(22)11-7-10-19(16-8-5-4-6-9-16)21-17-12-14-18(23-2)15-13-17/h7,11-16,19,21H,3-6,8-10H2,1-2H3/b11-7+/t19-/m0/s1.
What are the key properties of ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate?
ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate has a molecular weight of 331.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-cyclohexyl-5-(4-methoxyanilino)pent-2-enoate is sourced from PubChem (CID 135055916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).