ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate

C16H29NO2 — CID 169258612

IUPACethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate
SMILESCCOC(=O)CCC=C1CCC(CCCNC)CC1
InChIInChI=1S/C16H29NO2/c1-3-19-16(18)8-4-6-14-9-11-15(12-10-14)7-5-13-17-2/h6,15,17H,3-5,7-13H2,1-2H3/b14-6-
InChIKeyOGKBCRRLOSBFEI-NSIKDUERSA-N
MW267.41 g/mol
LogP3.45
Rot. Bonds8

About ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate

ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate (PubChem CID 169258612) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate
PubChem CID169258612
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate
SMILESCCOC(=O)CCC=C1CCC(CCCNC)CC1
InChIInChI=1S/C16H29NO2/c1-3-19-16(18)8-4-6-14-9-11-15(12-10-14)7-5-13-17-2/h6,15,17H,3-5,7-13H2,1-2H3/b14-6-
InChIKeyOGKBCRRLOSBFEI-NSIKDUERSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-cyclopropylethyl 4-(methylamino)butanoate
CID 106202653
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
ethyl (4E)-4-[(4aS,8aR)-1-ethyl-2,3,4,4a,5,6,8,8a-octahydroquinolin-7-ylidene]butanoate
CID 169258608
N-(3-cyclopropylpropyl)-4-(methylamino)butanamide
CID 115740529
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
ethyl 4-piperidin-1-ium-4-ylbutanoate
CID 27282174
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
tert-butyl (4aR,7Z,8aS)-7-(4-ethoxy-4-oxobutylidene)-2,3,4,4a,5,6,8,8a-octahydroquinoline-1-carboxylate
CID 129373015
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
CID 160861105
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate?
The IUPAC name of ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate (CID 169258612) is ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate.
What is the SMILES notation for ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate?
The canonical SMILES for ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate is CCOC(=O)CCC=C1CCC(CCCNC)CC1.
What is the InChIKey of ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate?
The InChIKey is OGKBCRRLOSBFEI-NSIKDUERSA-N. The full InChI is InChI=1S/C16H29NO2/c1-3-19-16(18)8-4-6-14-9-11-15(12-10-14)7-5-13-17-2/h6,15,17H,3-5,7-13H2,1-2H3/b14-6-.
What are the key properties of ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate?
ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate has a molecular weight of 267.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(methylamino)propyl]cyclohexylidene]butanoate is sourced from PubChem (CID 169258612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).