ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C19H28N4O3 — CID 111329700

IUPACethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C19H28N4O3/c1-3-25-19(24)23-10-8-15(9-11-23)22-18(20-2)21-13-16-12-14-6-4-5-7-17(14)26-16/h4-7,15-16H,3,8-13H2,1-2H3,(H2,20,21,22)
InChIKeyBHNNRUBTKKSELE-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.78
Rot. Bonds4

About ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329700) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329700
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nameethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C19H28N4O3/c1-3-25-19(24)23-10-8-15(9-11-23)22-18(20-2)21-13-16-12-14-6-4-5-7-17(14)26-16/h4-7,15-16H,3,8-13H2,1-2H3,(H2,20,21,22)
InChIKeyBHNNRUBTKKSELE-UHFFFAOYSA-N
XLogP1.78
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.78
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'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018021
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155784
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155783
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
CID 97276064
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329700) is ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC2Cc3ccccc3O2)CC1.
What is the InChIKey of ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is BHNNRUBTKKSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-25-19(24)23-10-8-15(9-11-23)22-18(20-2)21-13-16-12-14-6-4-5-7-17(14)26-16/h4-7,15-16H,3,8-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).