N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C19H27IN6O2 — CID 111139608

IUPACN-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)NCC1CCCO1.I
InChIInChI=1S/C19H26N6O2.HI/c1-20-19(22-13-17-7-3-10-27-17)21-12-15-5-2-6-16(11-15)24-18(26)14-25-9-4-8-23-25;/h2,4-6,8-9,11,17H,3,7,10,12-14H2,1H3,(H,24,26)(H2,20,21,22);1H
InChIKeyQPYNFTPTSRYXCW-UHFFFAOYSA-N
MW498.37 g/mol
LogP1.98
Rot. Bonds7

About N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111139608) has the molecular formula C19H27IN6O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID111139608
Molecular FormulaC19H27IN6O2
Molecular Weight498.37 g/mol
Exact Mass498.12
IUPAC NameN-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)NCC1CCCO1.I
InChIInChI=1S/C19H26N6O2.HI/c1-20-19(22-13-17-7-3-10-27-17)21-12-15-5-2-6-16(11-15)24-18(26)14-25-9-4-8-23-25;/h2,4-6,8-9,11,17H,3,7,10,12-14H2,1H3,(H,24,26)(H2,20,21,22);1H
InChIKeyQPYNFTPTSRYXCW-UHFFFAOYSA-N
XLogP1.98
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111138215
N-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110955024
N-[3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111320171
N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111947664
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111877623
2-methyl-1-(oxolan-2-ylmethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792235
N-[3-[[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111557859
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
N-[3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111324532
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139977
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633066
N-[3-[[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 109464690

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111139608) is N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)Cn2cccn2)c1)NCC1CCCO1.I.
What is the InChIKey of N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is QPYNFTPTSRYXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.HI/c1-20-19(22-13-17-7-3-10-27-17)21-12-15-5-2-6-16(11-15)24-18(26)14-25-9-4-8-23-25;/h2,4-6,8-9,11,17H,3,7,10,12-14H2,1H3,(H,24,26)(H2,20,21,22);1H.
What are the key properties of N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111139608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).