N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

C19H32IN5O — CID 111326225

IUPACN,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-20-19(21-12-11-18(25)23(2)3)22-15-17(24-13-7-8-14-24)16-9-5-4-6-10-16;/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyIZCDJANZRYFXSU-UHFFFAOYSA-N
MW473.40 g/mol
LogP2.08
Rot. Bonds7

About N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111326225) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111326225
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C19H31N5O.HI/c1-20-19(21-12-11-18(25)23(2)3)22-15-17(24-13-7-8-14-24)16-9-5-4-6-10-16;/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyIZCDJANZRYFXSU-UHFFFAOYSA-N
XLogP2.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011
N,N-dimethyl-4-[[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111326359
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111326118
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111008126

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111326225) is N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is IZCDJANZRYFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-20-19(21-12-11-18(25)23(2)3)22-15-17(24-13-7-8-14-24)16-9-5-4-6-10-16;/h4-6,9-10,17H,7-8,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111326225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).