1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine

C17H24ClN5O — CID 111070666

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)Cn2nc(C)cc2C)cc1Cl
InChIInChI=1S/C17H24ClN5O/c1-11(10-23-13(3)7-12(2)22-23)9-20-17(19)21-14-5-6-16(24-4)15(18)8-14/h5-8,11H,9-10H2,1-4H3,(H3,19,20,21)
InChIKeyDOGKENNFCBMATN-UHFFFAOYSA-N
MW349.87 g/mol
LogP3.22
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine (PubChem CID 111070666) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
PubChem CID111070666
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)Cn2nc(C)cc2C)cc1Cl
InChIInChI=1S/C17H24ClN5O/c1-11(10-23-13(3)7-12(2)22-23)9-20-17(19)21-14-5-6-16(24-4)15(18)8-14/h5-8,11H,9-10H2,1-4H3,(H3,19,20,21)
InChIKeyDOGKENNFCBMATN-UHFFFAOYSA-N
XLogP3.22
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]guanidine
CID 111026975
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111070652
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111822869
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
tert-butyl N-[3-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808804
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-[(4,6-dimethyl-3-pyridinyl)methyl]guanidine
CID 122098121
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine
CID 111067812

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine (CID 111070666) is 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine is COc1ccc(N/C(N)=N/CC(C)Cn2nc(C)cc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
The InChIKey is DOGKENNFCBMATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O/c1-11(10-23-13(3)7-12(2)22-23)9-20-17(19)21-14-5-6-16(24-4)15(18)8-14/h5-8,11H,9-10H2,1-4H3,(H3,19,20,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine has a molecular weight of 349.87 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine is sourced from PubChem (CID 111070666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).