ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H25ClN4O3 — CID 110032622

IUPACethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C18H25ClN4O3/c1-2-25-18(24)23-6-3-15(4-7-23)22-17(20)21-11-13-10-14(19)9-12-5-8-26-16(12)13/h9-10,15H,2-8,11H2,1H3,(H3,20,21,22)
InChIKeyJBYUGJJAKAWREU-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110032622) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110032622
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Nameethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1
InChIInChI=1S/C18H25ClN4O3/c1-2-25-18(24)23-6-3-15(4-7-23)22-17(20)21-11-13-10-14(19)9-12-5-8-26-16(12)13/h9-10,15H,2-8,11H2,1H3,(H3,20,21,22)
InChIKeyJBYUGJJAKAWREU-UHFFFAOYSA-N
XLogP2.30
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]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

ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111038216
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038215
ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111821529
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 110032622) is ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2cc(Cl)cc3c2OCC3)CC1.
What is the InChIKey of ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JBYUGJJAKAWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-2-25-18(24)23-6-3-15(4-7-23)22-17(20)21-11-13-10-14(19)9-12-5-8-26-16(12)13/h9-10,15H,2-8,11H2,1H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110032622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).