N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

C22H28N4O3 — CID 111562974

IUPACN-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C22H28N4O3/c1-23-22(25-10-8-16-6-7-20-17(14-16)9-13-29-20)26-12-11-24-21(27)18-4-3-5-19(15-18)28-2/h3-7,14-15H,8-13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyFKOZVNRDGXMVHA-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.77
Rot. Bonds8

About N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111562974) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111562974
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C22H28N4O3/c1-23-22(25-10-8-16-6-7-20-17(14-16)9-13-29-20)26-12-11-24-21(27)18-4-3-5-19(15-18)28-2/h3-7,14-15H,8-13H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyFKOZVNRDGXMVHA-UHFFFAOYSA-N
XLogP1.77
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.77
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'}

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Related Compounds

N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111379398
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,5-dimethoxybenzamide
CID 110792373
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111562577
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111563298
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111563301
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111563691
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111563444
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111562984
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111562974) is N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is FKOZVNRDGXMVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-23-22(25-10-8-16-6-7-20-17(14-16)9-13-29-20)26-12-11-24-21(27)18-4-3-5-19(15-18)28-2/h3-7,14-15H,8-13H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 396.49 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).