3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C21H28IN5O — CID 111856667

IUPAC3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O.HI/c1-16-7-6-10-18(25-16)26-19(27)11-14-23-20(22-2)24-15-21(12-13-21)17-8-4-3-5-9-17;/h3-10H,11-15H2,1-2H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyRSXHGGRHDDKUDL-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.23
Rot. Bonds7

About 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111856667) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111856667
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O.HI/c1-16-7-6-10-18(25-16)26-19(27)11-14-23-20(22-2)24-15-21(12-13-21)17-8-4-3-5-9-17;/h3-10H,11-15H2,1-2H3,(H2,22,23,24)(H,25,26,27);1H
InChIKeyRSXHGGRHDDKUDL-UHFFFAOYSA-N
XLogP3.23
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111855432
3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111372980
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111947925
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
3-[[N'-methyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074265
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111856667) is 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is RSXHGGRHDDKUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-16-7-6-10-18(25-16)26-19(27)11-14-23-20(22-2)24-15-21(12-13-21)17-8-4-3-5-9-17;/h3-10H,11-15H2,1-2H3,(H2,22,23,24)(H,25,26,27);1H.
What are the key properties of 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111856667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).