ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate

C19H27NO3 — CID 13051286

IUPACethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-2-23-18(21)12-7-14-3-8-16(9-4-14)19(22)17-10-5-15(13-20)6-11-17/h3-4,8-9,15,17H,2,5-7,10-13,20H2,1H3
InChIKeyAGYKAYIYBIJSDA-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate

ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate (PubChem CID 13051286) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate
PubChem CID13051286
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nameethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C19H27NO3/c1-2-23-18(21)12-7-14-3-8-16(9-4-14)19(22)17-10-5-15(13-20)6-11-17/h3-4,8-9,15,17H,2,5-7,10-13,20H2,1H3
InChIKeyAGYKAYIYBIJSDA-UHFFFAOYSA-N
XLogP3.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate (CID 13051286) is ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate?
The InChIKey is AGYKAYIYBIJSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-23-18(21)12-7-14-3-8-16(9-4-14)19(22)17-10-5-15(13-20)6-11-17/h3-4,8-9,15,17H,2,5-7,10-13,20H2,1H3.
What are the key properties of ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate?
ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate has a molecular weight of 317.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propanoate is sourced from PubChem (CID 13051286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).