methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate

C23H31NO4 — CID 129027335

IUPACmethyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
SMILESCC#Cc1cc(C)c(CC(=O)NC2(C(=O)OC)CCC(OCC)CC2)c(C)c1
InChIInChI=1S/C23H31NO4/c1-6-8-18-13-16(3)20(17(4)14-18)15-21(25)24-23(22(26)27-5)11-9-19(10-12-23)28-7-2/h13-14,19H,7,9-12,15H2,1-5H3,(H,24,25)
InChIKeyQLWNJMHOYORKRH-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.22
Rot. Bonds6

About methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate

methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate (PubChem CID 129027335) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
PubChem CID129027335
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namemethyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate
SMILESCC#Cc1cc(C)c(CC(=O)NC2(C(=O)OC)CCC(OCC)CC2)c(C)c1
InChIInChI=1S/C23H31NO4/c1-6-8-18-13-16(3)20(17(4)14-18)15-21(25)24-23(22(26)27-5)11-9-19(10-12-23)28-7-2/h13-14,19H,7,9-12,15H2,1-5H3,(H,24,25)
InChIKeyQLWNJMHOYORKRH-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate (CID 129027335) is methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate is CC#Cc1cc(C)c(CC(=O)NC2(C(=O)OC)CCC(OCC)CC2)c(C)c1.
What is the InChIKey of methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
The InChIKey is QLWNJMHOYORKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-6-8-18-13-16(3)20(17(4)14-18)15-21(25)24-23(22(26)27-5)11-9-19(10-12-23)28-7-2/h13-14,19H,7,9-12,15H2,1-5H3,(H,24,25).
What are the key properties of methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate?
methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate has a molecular weight of 385.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2,6-dimethyl-4-prop-1-ynylphenyl)acetyl]amino]-4-ethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 129027335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).