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

C21H29IN6O — CID 111910768

IUPAC3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N6O.HI/c1-16-8-9-19(24-14-16)26-20(28)10-12-23-21(22-2)25-17-11-13-27(15-17)18-6-4-3-5-7-18;/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,25)(H,24,26,28);1H
InChIKeyKXGZLFWMPIQOGK-UHFFFAOYSA-N
MW508.41 g/mol
LogP2.78
Rot. Bonds6

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

3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111910768) has the molecular formula C21H29IN6O and a molecular weight of 508.41 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111910768
Molecular FormulaC21H29IN6O
Molecular Weight508.41 g/mol
Exact Mass508.14
IUPAC Name3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H28N6O.HI/c1-16-8-9-19(24-14-16)26-20(28)10-12-23-21(22-2)25-17-11-13-27(15-17)18-6-4-3-5-7-18;/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,25)(H,24,26,28);1H
InChIKeyKXGZLFWMPIQOGK-UHFFFAOYSA-N
XLogP2.78
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 52.78
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'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268
3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910670
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111018352
3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110958020
ethyl 4-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330060
3-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111018353
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466320
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
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Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111910768) is 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is KXGZLFWMPIQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O.HI/c1-16-8-9-19(24-14-16)26-20(28)10-12-23-21(22-2)25-17-11-13-27(15-17)18-6-4-3-5-7-18;/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,25)(H,24,26,28);1H.
What are the key properties of 3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 508.41 g/mol, XLogP of 2.78, 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-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111910768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).