methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate

C18H26N2O3 — CID 120608576

IUPACmethyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccccc2N)CCCCCC1
InChIInChI=1S/C18H26N2O3/c1-23-17(22)18(12-6-2-3-7-13-18)20-16(21)11-10-14-8-4-5-9-15(14)19/h4-5,8-9H,2-3,6-7,10-13,19H2,1H3,(H,20,21)
InChIKeyRATGBACNFPVLGT-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.58
Rot. Bonds5

About methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate

methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate (PubChem CID 120608576) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
PubChem CID120608576
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccccc2N)CCCCCC1
InChIInChI=1S/C18H26N2O3/c1-23-17(22)18(12-6-2-3-7-13-18)20-16(21)11-10-14-8-4-5-9-15(14)19/h4-5,8-9H,2-3,6-7,10-13,19H2,1H3,(H,20,21)
InChIKeyRATGBACNFPVLGT-UHFFFAOYSA-N
XLogP2.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 139798702
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3-(2-aminophenyl)-N-(2,2-dimethylcyclohexyl)propanamide
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3-(2-aminophenyl)-N-(3-methyloxolan-3-yl)propanamide;hydrochloride
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3-(2-aminophenyl)-N-(3-ethoxyspiro[3.5]nonan-1-yl)propanamide
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3-(2-aminophenyl)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]propanamide
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3-(2-aminophenyl)-N-[[1-(2-methylpropyl)cyclobutyl]methyl]propanamide
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methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
CID 55561591
methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
CID 55560788
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CID 28713819

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate (CID 120608576) is methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)CCc2ccccc2N)CCCCCC1.
What is the InChIKey of methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate?
The InChIKey is RATGBACNFPVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-23-17(22)18(12-6-2-3-7-13-18)20-16(21)11-10-14-8-4-5-9-15(14)19/h4-5,8-9H,2-3,6-7,10-13,19H2,1H3,(H,20,21).
What are the key properties of methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate?
methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate is sourced from PubChem (CID 120608576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).