methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate

C24H34N2O4 — CID 90150901

IUPACmethyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
SMILESC#Cc1cc(C(=O)OC)c(C)c(N(CC)C2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H34N2O4/c1-8-17-14-20(22(27)29-7)16(3)21(15-17)26(9-2)19-12-10-18(11-13-19)25-23(28)30-24(4,5)6/h1,14-15,18-19H,9-13H2,2-7H3,(H,25,28)
InChIKeySFYWFNYZOGAUOQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.43
Rot. Bonds5

About methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate

methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate (PubChem CID 90150901) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
PubChem CID90150901
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Namemethyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate
SMILESC#Cc1cc(C(=O)OC)c(C)c(N(CC)C2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H34N2O4/c1-8-17-14-20(22(27)29-7)16(3)21(15-17)26(9-2)19-12-10-18(11-13-19)25-23(28)30-24(4,5)6/h1,14-15,18-19H,9-13H2,2-7H3,(H,25,28)
InChIKeySFYWFNYZOGAUOQ-UHFFFAOYSA-N
XLogP4.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate with MolForge

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Related Compounds

methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate
CID 123610333
methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
CID 90150848
methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate
CID 86715567
methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
CID 161298109
5-ethynyl-2-methyl-3-[1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]ethylamino]benzoic acid
CID 121375242
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 66564667
5-bromo-2-methyl-3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]benzoic acid
CID 152618328
tert-butyl 4-[N-ethyl-3-methoxycarbonyl-2-methyl-5-[(6S)-1,5,6,7-tetramethyl-2,4-dioxa-3-borabicyclo[3.2.0]heptan-3-yl]anilino]piperidine-1-carboxylate
CID 163618321
methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
CID 70873916
tert-butyl N-[4-[2-(4-ethynylphenyl)-2-oxoethyl]cyclohexyl]carbamate
CID 162167883

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate?
The IUPAC name of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate (CID 90150901) is methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate.
What is the SMILES notation for methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate?
The canonical SMILES for methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate is C#Cc1cc(C(=O)OC)c(C)c(N(CC)C2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate?
The InChIKey is SFYWFNYZOGAUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-8-17-14-20(22(27)29-7)16(3)21(15-17)26(9-2)19-12-10-18(11-13-19)25-23(28)30-24(4,5)6/h1,14-15,18-19H,9-13H2,2-7H3,(H,25,28).
What are the key properties of methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate?
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate has a molecular weight of 414.55 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 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-5-ethynyl-2-methylbenzoate is sourced from PubChem (CID 90150901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).