3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C21H27N5O2 — CID 111562970

IUPAC3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H27N5O2/c1-15-4-3-5-19(25-15)26-20(27)9-12-24-21(22-2)23-11-8-16-6-7-18-17(14-16)10-13-28-18/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)
InChIKeyBZCKYYYMWWZESC-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.06
Rot. Bonds7

About 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111562970) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111562970
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H27N5O2/c1-15-4-3-5-19(25-15)26-20(27)9-12-24-21(22-2)23-11-8-16-6-7-18-17(14-16)10-13-28-18/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24)(H,25,26,27)
InChIKeyBZCKYYYMWWZESC-UHFFFAOYSA-N
XLogP2.06
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.06
H-Bond Donors ≤ 53
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

3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111563424
N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
CID 111633233
propan-2-yl 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111562766
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111563691
3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074265
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 17455509
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111563298
N-(5-bromo-2-methylphenyl)-2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111563266
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111562970) is 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is BZCKYYYMWWZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-4-3-5-19(25-15)26-20(27)9-12-24-21(22-2)23-11-8-16-6-7-18-17(14-16)10-13-28-18/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111562970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).