tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate

C20H32N4O3 — CID 111886479

IUPACtert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O3/c1-5-21-18(22-11-8-12-23-19(25)27-20(2,3)4)24-14-16-13-15-9-6-7-10-17(15)26-16/h6-7,9-10,16H,5,8,11-14H2,1-4H3,(H,23,25)(H2,21,22,24)
InChIKeyLGCSUBSQBFDXFW-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.46
Rot. Bonds7

About tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886479) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886479
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\CC1Cc2ccccc2O1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O3/c1-5-21-18(22-11-8-12-23-19(25)27-20(2,3)4)24-14-16-13-15-9-6-7-10-17(15)26-16/h6-7,9-10,16H,5,8,11-14H2,1-4H3,(H,23,25)(H2,21,22,24)
InChIKeyLGCSUBSQBFDXFW-UHFFFAOYSA-N
XLogP2.46
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate 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

N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111949107
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]butanoate
CID 111949369
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111950221
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246599
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895315
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111950009
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111949200
2-chloro-N-[2-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111948831
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667326
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111950561
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111886479) is tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\CC1Cc2ccccc2O1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is LGCSUBSQBFDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-5-21-18(22-11-8-12-23-19(25)27-20(2,3)4)24-14-16-13-15-9-6-7-10-17(15)26-16/h6-7,9-10,16H,5,8,11-14H2,1-4H3,(H,23,25)(H2,21,22,24).
What are the key properties of tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).