methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate

C18H23NO3 — CID 8902193

IUPACmethyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)19-17(20)12-9-14-7-10-15(11-8-14)18(21)22-2/h7-13,16H,3-6H2,1-2H3,(H,19,20)/b12-9+/t13-,16-/m0/s1
InChIKeyXXZAYYGGTQVCGP-IKRZEOFISA-N
MW301.39 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 8902193) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID8902193
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)cc1
InChIInChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)19-17(20)12-9-14-7-10-15(11-8-14)18(21)22-2/h7-13,16H,3-6H2,1-2H3,(H,19,20)/b12-9+/t13-,16-/m0/s1
InChIKeyXXZAYYGGTQVCGP-IKRZEOFISA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-3-[4-(methoxymethoxy)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 110497204
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103860266
(E)-3-(3-bromophenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7976082
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(2-methylcyclohexyl)propanamide
CID 75125584
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate (CID 8902193) is methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is XXZAYYGGTQVCGP-IKRZEOFISA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-5-3-4-6-16(13)19-17(20)12-9-14-7-10-15(11-8-14)18(21)22-2/h7-13,16H,3-6H2,1-2H3,(H,19,20)/b12-9+/t13-,16-/m0/s1.
What are the key properties of methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 301.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8902193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).