N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H27IN6O — CID 111863731

IUPACN,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H26N6O.HI/c1-19-18(21-13-10-17(25)23(2)3)20-12-9-15-5-7-16(8-6-15)24-14-4-11-22-24;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXZZHHQJDWWFNSM-UHFFFAOYSA-N
MW470.36 g/mol
LogP1.68
Rot. Bonds7

About N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111863731) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111863731
Molecular FormulaC18H27IN6O
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H26N6O.HI/c1-19-18(21-13-10-17(25)23(2)3)20-12-9-15-5-7-16(8-6-15)24-14-4-11-22-24;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyXZZHHQJDWWFNSM-UHFFFAOYSA-N
XLogP1.68
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863951
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
N,N-dimethyl-3-[2-[[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668404
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530990
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863549
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863548
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864547

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111863731) is N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XZZHHQJDWWFNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-19-18(21-13-10-17(25)23(2)3)20-12-9-15-5-7-16(8-6-15)24-14-4-11-22-24;/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111863731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).