ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate

C18H33N3O3 — CID 129125813

IUPACethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(/C(CC)=N/OC)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-4-17(19-23-3)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(22)24-5-2/h15-16H,4-14H2,1-3H3/b19-17+
InChIKeyBMQPOGLPPCYIDG-HTXNQAPBSA-N
MW339.48 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 129125813) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID129125813
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nameethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(/C(CC)=N/OC)CC2)CC1
InChIInChI=1S/C18H33N3O3/c1-4-17(19-23-3)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(22)24-5-2/h15-16H,4-14H2,1-3H3/b19-17+
InChIKeyBMQPOGLPPCYIDG-HTXNQAPBSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-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-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815
ethyl 4-[4-(N-methyl-C-propylcarbonimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 146626108
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594
ethyl 4-[4-[(Z)-C-cyano-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129104687
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 145306147
ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570587
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 144680391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate (CID 129125813) is ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(/C(CC)=N/OC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is BMQPOGLPPCYIDG-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-4-17(19-23-3)15-8-12-20(13-9-15)16-7-6-11-21(14-10-16)18(22)24-5-2/h15-16H,4-14H2,1-3H3/b19-17+.
What are the key properties of ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 129125813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).