1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C19H30IN5O — CID 111278356

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C19H29N5O.HI/c1-14-7-8-17(12-18(14)25-5)13-22-19(20-4)21-9-6-10-24-16(3)11-15(2)23-24;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,20,21,22);1H
InChIKeyFPWPMROGOBFWRG-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.19
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111278356) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111278356
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C19H29N5O.HI/c1-14-7-8-17(12-18(14)25-5)13-22-19(20-4)21-9-6-10-24-16(3)11-15(2)23-24;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,20,21,22);1H
InChIKeyFPWPMROGOBFWRG-UHFFFAOYSA-N
XLogP3.19
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111278156
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111280802
methyl N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111279091
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111280455
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111280552
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111281007
4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111277887

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111278356) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FPWPMROGOBFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-14-7-8-17(12-18(14)25-5)13-22-19(20-4)21-9-6-10-24-16(3)11-15(2)23-24;/h7-8,11-12H,6,9-10,13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111278356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).