ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate

C16H28N4O2 — CID 95126109

IUPACethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
SMILESCCC[C@H](NC1CCN(C(=O)OCC)CC1)c1nccn1C
InChIInChI=1S/C16H28N4O2/c1-4-6-14(15-17-9-12-19(15)3)18-13-7-10-20(11-8-13)16(21)22-5-2/h9,12-14,18H,4-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyCIEBWTZIDYUVRS-AWEZNQCLSA-N
MW308.43 g/mol
LogP2.47
Rot. Bonds6

About ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate

ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate (PubChem CID 95126109) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
PubChem CID95126109
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
SMILESCCC[C@H](NC1CCN(C(=O)OCC)CC1)c1nccn1C
InChIInChI=1S/C16H28N4O2/c1-4-6-14(15-17-9-12-19(15)3)18-13-7-10-20(11-8-13)16(21)22-5-2/h9,12-14,18H,4-8,10-11H2,1-3H3/t14-/m0/s1
InChIKeyCIEBWTZIDYUVRS-AWEZNQCLSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]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

2-(1,3-dimethyl-1H-imidazol-3-ium-2-yl)ethyl methylcarbamate
CID 15945729
2-(1-methyl-1H-imidazol-2-yl)ethyl methylcarbamate
CID 852443
2,2-dimethylpropyl N-(3-imidazol-1-ylpropyl)carbamate
CID 127044791
US10030012, Example 11
CID 78318801
4-acetyl-N-(1-imidazol-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 47253569
2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 53561047
N-cyclohexyl-3-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanamide
CID 53564845
2-[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(oxan-4-yl)acetamide
CID 53571257
N-cyclopentyl-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propanamide
CID 53612206
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 71868060
3-ethyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]morpholine-4-carboxamide
CID 71868069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate (CID 95126109) is ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate is CCC[C@H](NC1CCN(C(=O)OCC)CC1)c1nccn1C.
What is the InChIKey of ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate?
The InChIKey is CIEBWTZIDYUVRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-6-14(15-17-9-12-19(15)3)18-13-7-10-20(11-8-13)16(21)22-5-2/h9,12-14,18H,4-8,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 95126109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).