ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate

C20H29NO4 — CID 67267618

IUPACethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC(OC)CC1
InChIInChI=1S/C20H29NO4/c1-5-25-19(23)20(10-8-17(24-4)9-11-20)21-18(22)13-16-12-14(2)6-7-15(16)3/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,21,22)
InChIKeyXTXPYKFYYOFDLR-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.85
Rot. Bonds6

About ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate

ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate (PubChem CID 67267618) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
PubChem CID67267618
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC(OC)CC1
InChIInChI=1S/C20H29NO4/c1-5-25-19(23)20(10-8-17(24-4)9-11-20)21-18(22)13-16-12-14(2)6-7-15(16)3/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,21,22)
InChIKeyXTXPYKFYYOFDLR-UHFFFAOYSA-N
XLogP2.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate (CID 67267618) is ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cc2cc(C)ccc2C)CCC(OC)CC1.
What is the InChIKey of ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
The InChIKey is XTXPYKFYYOFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-25-19(23)20(10-8-17(24-4)9-11-20)21-18(22)13-16-12-14(2)6-7-15(16)3/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,21,22).
What are the key properties of ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate?
ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 67267618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).