ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate

C18H28N2O2 — CID 21241620

IUPACethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCNCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-22-18(21)20-13-10-16(11-14-20)9-6-12-19-15-17-7-4-3-5-8-17/h3-5,7-8,16,19H,2,6,9-15H2,1H3
InChIKeyPCCSOOJWWOSFNA-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.42
Rot. Bonds7

About ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate

ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate (PubChem CID 21241620) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
PubChem CID21241620
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nameethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCNCc2ccccc2)CC1
InChIInChI=1S/C18H28N2O2/c1-2-22-18(21)20-13-10-16(11-14-20)9-6-12-19-15-17-7-4-3-5-8-17/h3-5,7-8,16,19H,2,6,9-15H2,1H3
InChIKeyPCCSOOJWWOSFNA-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate 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

ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
ethyl 4-[[2-(3-phenylpropylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003707
4-[3-[(4-methylsulfinylphenyl)methylamino]propyl]piperidine-1-carboxylic acid
CID 68711509
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
CID 15927636
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
benzyl 4-[(5S)-6-ethoxy-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-6-oxohexyl]piperidine-1-carboxylate
CID 10323860
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate (CID 21241620) is ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CCCNCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate?
The InChIKey is PCCSOOJWWOSFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-2-22-18(21)20-13-10-16(11-14-20)9-6-12-19-15-17-7-4-3-5-8-17/h3-5,7-8,16,19H,2,6,9-15H2,1H3.
What are the key properties of ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate?
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21241620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).