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

C24H34IN5O — CID 111923984

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-19-9-11-22(12-10-19)29-16-14-21(18-29)27-24(25-2)26-15-13-23(30)28(3)17-20-7-5-4-6-8-20;/h4-12,21H,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyZAQPAFRYIUYMTL-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.41
Rot. Bonds7

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

N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111923984) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111923984
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-19-9-11-22(12-10-19)29-16-14-21(18-29)27-24(25-2)26-15-13-23(30)28(3)17-20-7-5-4-6-8-20;/h4-12,21H,13-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyZAQPAFRYIUYMTL-UHFFFAOYSA-N
XLogP3.41
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111919433
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111910768
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111528662
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111924124
3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111924268

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111923984) is N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is ZAQPAFRYIUYMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-19-9-11-22(12-10-19)29-16-14-21(18-29)27-24(25-2)26-15-13-23(30)28(3)17-20-7-5-4-6-8-20;/h4-12,21H,13-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111923984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).