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

C16H29IN6O — CID 111927691

IUPACN-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-3-17-16(19-9-8-18-15(23)14-5-6-14)20-11-13(2)12-22-10-4-7-21-22;/h4,7,10,13-14H,3,5-6,8-9,11-12H2,1-2H3,(H,18,23)(H2,17,19,20);1H
InChIKeyHJORXBIGTIMHEG-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.22
Rot. Bonds9

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

N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927691) has the molecular formula C16H29IN6O and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927691
Molecular FormulaC16H29IN6O
Molecular Weight448.35 g/mol
Exact Mass448.14
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(C)Cn1cccn1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H28N6O.HI/c1-3-17-16(19-9-8-18-15(23)14-5-6-14)20-11-13(2)12-22-10-4-7-21-22;/h4,7,10,13-14H,3,5-6,8-9,11-12H2,1-2H3,(H,18,23)(H2,17,19,20);1H
InChIKeyHJORXBIGTIMHEG-UHFFFAOYSA-N
XLogP1.22
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.22
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

1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propylguanidine
CID 111226135
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111868342
1-ethyl-3-(2-methoxyethyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110942411
1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111161598
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111568727
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
1-tert-butyl-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110967020
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138740
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198913
ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327959

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927691) is N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC(C)Cn1cccn1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is HJORXBIGTIMHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O.HI/c1-3-17-16(19-9-8-18-15(23)14-5-6-14)20-11-13(2)12-22-10-4-7-21-22;/h4,7,10,13-14H,3,5-6,8-9,11-12H2,1-2H3,(H,18,23)(H2,17,19,20);1H.
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).