methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

C21H29NO4 — CID 178071138

IUPACmethyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESC=Cc1ccc(C(=O)OC)c(NC2CCC(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29NO4/c1-6-14-7-12-17(20(24)25-5)18(13-14)22-16-10-8-15(9-11-16)19(23)26-21(2,3)4/h6-7,12-13,15-16,22H,1,8-11H2,2-5H3
InChIKeyQFJWAVLXFWOXLP-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.43
Rot. Bonds5

About methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (PubChem CID 178071138) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
PubChem CID178071138
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESC=Cc1ccc(C(=O)OC)c(NC2CCC(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H29NO4/c1-6-14-7-12-17(20(24)25-5)18(13-14)22-16-10-8-15(9-11-16)19(23)26-21(2,3)4/h6-7,12-13,15-16,22H,1,8-11H2,2-5H3
InChIKeyQFJWAVLXFWOXLP-UHFFFAOYSA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
CID 178071406
4-ethenyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3.3]heptan-6-yl]amino]benzoic acid
CID 178071562
methyl 2-(cyclopropylamino)benzoate
CID 83697867
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
methyl 4-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]-1,3-thiazole-5-carboxylate
CID 86814445
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate
CID 157479888
methyl 5-ethenyl-2-methylbenzoate
CID 10702422
tert-butyl 2-cyano-4-ethenylbenzoate
CID 86675120
methyl 2-(cyclopropylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 170775181

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The IUPAC name of methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (CID 178071138) is methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The canonical SMILES for methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is C=Cc1ccc(C(=O)OC)c(NC2CCC(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The InChIKey is QFJWAVLXFWOXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-14-7-12-17(20(24)25-5)18(13-14)22-16-10-8-15(9-11-16)19(23)26-21(2,3)4/h6-7,12-13,15-16,22H,1,8-11H2,2-5H3.
What are the key properties of methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate has a molecular weight of 359.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is sourced from PubChem (CID 178071138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).