3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C21H30IN5O2 — CID 111685133

IUPAC3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C21H29N5O2.HI/c1-15-7-5-9-18(13-15)28-17(3)14-24-21(22-4)23-12-11-20(27)26-19-10-6-8-16(2)25-19;/h5-10,13,17H,11-12,14H2,1-4H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyBMNGWTZZXJPILP-UHFFFAOYSA-N
MW511.41 g/mol
LogP3.28
Rot. Bonds8

About 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111685133) has the molecular formula C21H30IN5O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111685133
Molecular FormulaC21H30IN5O2
Molecular Weight511.41 g/mol
Exact Mass511.14
IUPAC Name3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C21H29N5O2.HI/c1-15-7-5-9-18(13-15)28-17(3)14-24-21(22-4)23-12-11-20(27)26-19-10-6-8-16(2)25-19;/h5-10,13,17H,11-12,14H2,1-4H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyBMNGWTZZXJPILP-UHFFFAOYSA-N
XLogP3.28
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 53.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111401326
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111878718
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111291935

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111685133) is 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is BMNGWTZZXJPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.HI/c1-15-7-5-9-18(13-15)28-17(3)14-24-21(22-4)23-12-11-20(27)26-19-10-6-8-16(2)25-19;/h5-10,13,17H,11-12,14H2,1-4H3,(H2,22,23,24)(H,25,26,27);1H.
What are the key properties of 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111685133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).