4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C19H27IN4O2 — CID 111378096

IUPAC4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H26N4O2.HI/c1-13(17-12-14-6-3-4-7-16(14)25-17)22-19(20-2)21-11-5-8-18(24)23-15-9-10-15;/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZQWISKYGPGUNNQ-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.34
Rot. Bonds7

About 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111378096) has the molecular formula C19H27IN4O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111378096
Molecular FormulaC19H27IN4O2
Molecular Weight470.36 g/mol
Exact Mass470.12
IUPAC Name4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H26N4O2.HI/c1-13(17-12-14-6-3-4-7-16(14)25-17)22-19(20-2)21-11-5-8-18(24)23-15-9-10-15;/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZQWISKYGPGUNNQ-UHFFFAOYSA-N
XLogP3.34
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
N-cyclopropyl-4-[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111321681
N-cyclopropyl-4-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]butanamide
CID 111002059
N-cyclopropyl-4-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]butanamide
CID 111125811
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133281
N-[4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-4-oxobutyl]adamantane-1-carboxamide
CID 9369048
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
N-cyclopropyl-4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]butanamide
CID 111373931
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 119133298
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111378096) is 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is ZQWISKYGPGUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.HI/c1-13(17-12-14-6-3-4-7-16(14)25-17)22-19(20-2)21-11-5-8-18(24)23-15-9-10-15;/h3-4,6-7,12-13,15H,5,8-11H2,1-2H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111378096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).