3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C21H25N5O2 — CID 111603107

IUPAC3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H25N5O2/c1-14-8-9-19(24-12-14)26-20(27)10-11-23-21(22-3)25-13-18-15(2)16-6-4-5-7-17(16)28-18/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25)(H,24,26,27)
InChIKeySFNMIDNYEYYFAN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.14
Rot. Bonds6

About 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111603107) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111603107
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1oc2ccccc2c1C
InChIInChI=1S/C21H25N5O2/c1-14-8-9-19(24-12-14)26-20(27)10-11-23-21(22-3)25-13-18-15(2)16-6-4-5-7-17(16)28-18/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25)(H,24,26,27)
InChIKeySFNMIDNYEYYFAN-UHFFFAOYSA-N
XLogP3.14
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.14
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-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603949
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111266891
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494
3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111251614
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111677596
3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111866236
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111326860
3-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111705067

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111603107) is 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCc1oc2ccccc2c1C.
What is the InChIKey of 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is SFNMIDNYEYYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-8-9-19(24-12-14)26-20(27)10-11-23-21(22-3)25-13-18-15(2)16-6-4-5-7-17(16)28-18/h4-9,12H,10-11,13H2,1-3H3,(H2,22,23,25)(H,24,26,27).
What are the key properties of 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111603107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).