methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate

C18H25NO5 — CID 892445

IUPACmethyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1
InChIInChI=1S/C18H25NO5/c1-22-15-10-13(18(21)24-3)14(11-16(15)23-2)19-17(20)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPTXNESJYUOGQDV-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate (PubChem CID 892445) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate
PubChem CID892445
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1
InChIInChI=1S/C18H25NO5/c1-22-15-10-13(18(21)24-3)14(11-16(15)23-2)19-17(20)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPTXNESJYUOGQDV-UHFFFAOYSA-N
XLogP3.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate (CID 892445) is methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CC1CCCCC1.
What is the InChIKey of methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is PTXNESJYUOGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-22-15-10-13(18(21)24-3)14(11-16(15)23-2)19-17(20)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 335.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclohexylacetyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 892445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).