ethyl 4-[1-(benzylamino)cyclohexyl]butanoate

C19H29NO2 — CID 129167144

IUPACethyl 4-[1-(benzylamino)cyclohexyl]butanoate
SMILESCCOC(=O)CCCC1(NCc2ccccc2)CCCCC1
InChIInChI=1S/C19H29NO2/c1-2-22-18(21)12-9-15-19(13-7-4-8-14-19)20-16-17-10-5-3-6-11-17/h3,5-6,10-11,20H,2,4,7-9,12-16H2,1H3
InChIKeyNMSOPNIBPIPXND-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.21
Rot. Bonds8

About ethyl 4-[1-(benzylamino)cyclohexyl]butanoate

ethyl 4-[1-(benzylamino)cyclohexyl]butanoate (PubChem CID 129167144) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 4-[1-(benzylamino)cyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-(benzylamino)cyclohexyl]butanoate
PubChem CID129167144
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 4-[1-(benzylamino)cyclohexyl]butanoate
SMILESCCOC(=O)CCCC1(NCc2ccccc2)CCCCC1
InChIInChI=1S/C19H29NO2/c1-2-22-18(21)12-9-15-19(13-7-4-8-14-19)20-16-17-10-5-3-6-11-17/h3,5-6,10-11,20H,2,4,7-9,12-16H2,1H3
InChIKeyNMSOPNIBPIPXND-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzylamino)cyclohexyl]butanoate?
The IUPAC name of ethyl 4-[1-(benzylamino)cyclohexyl]butanoate (CID 129167144) is ethyl 4-[1-(benzylamino)cyclohexyl]butanoate.
What is the SMILES notation for ethyl 4-[1-(benzylamino)cyclohexyl]butanoate?
The canonical SMILES for ethyl 4-[1-(benzylamino)cyclohexyl]butanoate is CCOC(=O)CCCC1(NCc2ccccc2)CCCCC1.
What is the InChIKey of ethyl 4-[1-(benzylamino)cyclohexyl]butanoate?
The InChIKey is NMSOPNIBPIPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-2-22-18(21)12-9-15-19(13-7-4-8-14-19)20-16-17-10-5-3-6-11-17/h3,5-6,10-11,20H,2,4,7-9,12-16H2,1H3.
What are the key properties of ethyl 4-[1-(benzylamino)cyclohexyl]butanoate?
ethyl 4-[1-(benzylamino)cyclohexyl]butanoate has a molecular weight of 303.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzylamino)cyclohexyl]butanoate is sourced from PubChem (CID 129167144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).