3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C22H31IN6O — CID 111924268

IUPAC3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C22H30N6O.HI/c1-16-4-7-19(8-5-16)28-13-11-18(15-28)26-22(23-3)24-12-10-21(29)27-20-9-6-17(2)14-25-20;/h4-9,14,18H,10-13,15H2,1-3H3,(H2,23,24,26)(H,25,27,29);1H
InChIKeyLCVXKVBHOQYKNO-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.09
Rot. Bonds6

About 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111924268) has the molecular formula C22H31IN6O and a molecular weight of 522.44 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111924268
Molecular FormulaC22H31IN6O
Molecular Weight522.44 g/mol
Exact Mass522.16
IUPAC Name3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C22H30N6O.HI/c1-16-4-7-19(8-5-16)28-13-11-18(15-28)26-22(23-3)24-12-10-21(29)27-20-9-6-17(2)14-25-20;/h4-9,14,18H,10-13,15H2,1-3H3,(H2,23,24,26)(H,25,27,29);1H
InChIKeyLCVXKVBHOQYKNO-UHFFFAOYSA-N
XLogP3.09
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
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-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910670
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466320
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111924268) is 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(C)cn1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is LCVXKVBHOQYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.HI/c1-16-4-7-19(8-5-16)28-13-11-18(15-28)26-22(23-3)24-12-10-21(29)27-20-9-6-17(2)14-25-20;/h4-9,14,18H,10-13,15H2,1-3H3,(H2,23,24,26)(H,25,27,29);1H.
What are the key properties of 3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 522.44 g/mol, XLogP of 3.09, 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-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111924268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).