methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate

C20H29NO4 — CID 112814367

IUPACmethyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCOc2cc(C)ccc2C)CCCCCC1
InChIInChI=1S/C20H29NO4/c1-15-8-9-16(2)17(14-15)25-13-10-18(22)21-20(19(23)24-3)11-6-4-5-7-12-20/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,22)
InChIKeyZHWLTCMSJPGQRK-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.45
Rot. Bonds6

About methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate

methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate (PubChem CID 112814367) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
PubChem CID112814367
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Namemethyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCOc2cc(C)ccc2C)CCCCCC1
InChIInChI=1S/C20H29NO4/c1-15-8-9-16(2)17(14-15)25-13-10-18(22)21-20(19(23)24-3)11-6-4-5-7-12-20/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,22)
InChIKeyZHWLTCMSJPGQRK-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81157933
1-[3-(2-methylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158517
1-[3-(2,5-dimethylphenoxy)propylamino]cyclobutane-1-carboxylic acid
CID 81167901
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
CID 54486368
N-cyano-3-(2,5-dimethylphenoxy)propanamide
CID 79194357
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
N-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 2452955
3-(2,5-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 26914656
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
N'-[3-(2,5-dimethylphenoxy)propanoyl]benzohydrazide
CID 7780022
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55979639

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate (CID 112814367) is methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)CCOc2cc(C)ccc2C)CCCCCC1.
What is the InChIKey of methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate?
The InChIKey is ZHWLTCMSJPGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-8-9-16(2)17(14-15)25-13-10-18(22)21-20(19(23)24-3)11-6-4-5-7-12-20/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,22).
What are the key properties of methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate?
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 112814367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).