N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C20H31IN4O2 — CID 111603726

IUPACN,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H30N4O2.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-14-18-15(4)16-10-8-9-11-17(16)26-18;/h8-11H,5-7,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyPBTURSKQZXZFCL-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.67
Rot. Bonds8

About N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111603726) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111603726
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC NameN,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H30N4O2.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-14-18-15(4)16-10-8-9-11-17(16)26-18;/h8-11H,5-7,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyPBTURSKQZXZFCL-UHFFFAOYSA-N
XLogP3.67
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
N-[4-[2-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111603446
3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603949
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111603751
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111602651
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111603667
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111602947

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111603726) is N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1oc2ccccc2c1C)NCCC(=O)N(CC)CC.I.
What is the InChIKey of N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is PBTURSKQZXZFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-5-21-20(22-13-12-19(25)24(6-2)7-3)23-14-18-15(4)16-10-8-9-11-17(16)26-18;/h8-11H,5-7,12-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111603726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).