3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C22H31N5O2 — CID 111640614

IUPAC3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C22H31N5O2/c1-16-5-10-20(26-15-16)27-21(28)12-14-25-22(23-3)24-13-11-17(2)18-6-8-19(29-4)9-7-18/h5-10,15,17H,11-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyFDGPQZCBXSSZBZ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.09
Rot. Bonds9

About 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111640614) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111640614
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCCC(C)c1ccc(OC)cc1
InChIInChI=1S/C22H31N5O2/c1-16-5-10-20(26-15-16)27-21(28)12-14-25-22(23-3)24-13-11-17(2)18-6-8-19(29-4)9-7-18/h5-10,15,17H,11-14H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyFDGPQZCBXSSZBZ-UHFFFAOYSA-N
XLogP3.09
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.09
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'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
3-[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111579906
3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111678822
3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111683641
3-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111251614
3-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111248768
3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111896653
3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111687166
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111202913
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111640614) is 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NCCC(C)c1ccc(OC)cc1.
What is the InChIKey of 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is FDGPQZCBXSSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-5-10-20(26-15-16)27-21(28)12-14-25-22(23-3)24-13-11-17(2)18-6-8-19(29-4)9-7-18/h5-10,15,17H,11-14H2,1-4H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111640614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).