1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C12H23IN6O — CID 111070163

IUPAC1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccn[nH]1)NCCCN1CCOCC1
InChIInChI=1S/C12H22N6O.HI/c13-12(15-10-11-2-4-16-17-11)14-3-1-5-18-6-8-19-9-7-18;/h2,4H,1,3,5-10H2,(H,16,17)(H3,13,14,15);1H
InChIKeyBLMKHUKPOBFAKC-UHFFFAOYSA-N
MW394.26 g/mol
LogP0.15
Rot. Bonds6

About 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111070163) has the molecular formula C12H23IN6O and a molecular weight of 394.26 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111070163
Molecular FormulaC12H23IN6O
Molecular Weight394.26 g/mol
Exact Mass394.10
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccn[nH]1)NCCCN1CCOCC1
InChIInChI=1S/C12H22N6O.HI/c13-12(15-10-11-2-4-16-17-11)14-3-1-5-18-6-8-19-9-7-18;/h2,4H,1,3,5-10H2,(H,16,17)(H3,13,14,15);1H
InChIKeyBLMKHUKPOBFAKC-UHFFFAOYSA-N
XLogP0.15
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 50.15
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-3-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 110972851
1-(1-methoxypropan-2-yl)-3-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 71876056
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-(3-morpholin-4-ylpropyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074475
2-[(5-methylthiophen-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111046021
4-[3-(1H-pyrazol-5-yl)propyl]morpholine
CID 67651050
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 91642297
1-(3-morpholin-4-ylpropyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111801215
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
1-(3-morpholin-4-ylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041217
1-(3-morpholin-4-ylpropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111071565
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111817363

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111070163) is 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccn[nH]1)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is BLMKHUKPOBFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O.HI/c13-12(15-10-11-2-4-16-17-11)14-3-1-5-18-6-8-19-9-7-18;/h2,4H,1,3,5-10H2,(H,16,17)(H3,13,14,15);1H.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 394.26 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).