N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C17H25IN6O — CID 111904534

IUPACN-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C17H24N6O.HI/c1-18-17(20-9-5-13-23-14-6-10-22-23)21-12-11-19-16(24)15-7-3-2-4-8-15;/h2-4,6-8,10,14H,5,9,11-13H2,1H3,(H,19,24)(H2,18,20,21);1H
InChIKeyBWMMOSGFZNXHOY-UHFFFAOYSA-N
MW456.33 g/mol
LogP1.49
Rot. Bonds8

About N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111904534) has the molecular formula C17H25IN6O and a molecular weight of 456.33 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111904534
Molecular FormulaC17H25IN6O
Molecular Weight456.33 g/mol
Exact Mass456.11
IUPAC NameN-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C17H24N6O.HI/c1-18-17(20-9-5-13-23-14-6-10-22-23)21-12-11-19-16(24)15-7-3-2-4-8-15;/h2-4,6-8,10,14H,5,9,11-13H2,1H3,(H,19,24)(H2,18,20,21);1H
InChIKeyBWMMOSGFZNXHOY-UHFFFAOYSA-N
XLogP1.49
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
N-[3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111953806
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111904209
N-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
N-[2-oxo-1-phenyl-2-(3-pyrazol-1-ylpropylamino)ethyl]benzamide
CID 55912679
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111904534) is N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCCn1cccn1)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is BWMMOSGFZNXHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.HI/c1-18-17(20-9-5-13-23-14-6-10-22-23)21-12-11-19-16(24)15-7-3-2-4-8-15;/h2-4,6-8,10,14H,5,9,11-13H2,1H3,(H,19,24)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111904534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).