ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate

C22H33N3O2 — CID 111154846

IUPACethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-21(25-15-11-18(12-16-25)20(26)27-4-2)24-17-22(13-8-14-22)19-9-6-5-7-10-19/h5-7,9-10,18H,3-4,8,11-17H2,1-2H3,(H,23,24)
InChIKeyWIFAVUUPEPKERI-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.35
Rot. Bonds6

About ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111154846) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111154846
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Nameethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C22H33N3O2/c1-3-23-21(25-15-11-18(12-16-25)20(26)27-4-2)24-17-22(13-8-14-22)19-9-6-5-7-10-19/h5-7,9-10,18H,3-4,8,11-17H2,1-2H3,(H,23,24)
InChIKeyWIFAVUUPEPKERI-UHFFFAOYSA-N
XLogP3.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-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 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156310
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155523
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-(3-methyl-2-phenylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157118
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089
ethyl 1-[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156908
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157853

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111154846) is ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC1(c2ccccc2)CCC1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is WIFAVUUPEPKERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-3-23-21(25-15-11-18(12-16-25)20(26)27-4-2)24-17-22(13-8-14-22)19-9-6-5-7-10-19/h5-7,9-10,18H,3-4,8,11-17H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 371.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111154846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).