2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine

C24H37N5O3S — CID 89004087

IUPAC2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine
SMILESCC(C)S(=O)(=O)N(CCCCCCCC/N=C(\N)Nc1ccncc1)OCc1ccccc1
InChIInChI=1S/C24H37N5O3S/c1-21(2)33(30,31)29(32-20-22-12-8-7-9-13-22)19-11-6-4-3-5-10-16-27-24(25)28-23-14-17-26-18-15-23/h7-9,12-15,17-18,21H,3-6,10-11,16,19-20H2,1-2H3,(H3,25,26,27,28)
InChIKeyZXRJCIYIACKUMY-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.32
Rot. Bonds15

About 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine

2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine (PubChem CID 89004087) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine.

Molecular Properties

Compound Name2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine
PubChem CID89004087
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Name2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine
SMILESCC(C)S(=O)(=O)N(CCCCCCCC/N=C(\N)Nc1ccncc1)OCc1ccccc1
InChIInChI=1S/C24H37N5O3S/c1-21(2)33(30,31)29(32-20-22-12-8-7-9-13-22)19-11-6-4-3-5-10-16-27-24(25)28-23-14-17-26-18-15-23/h7-9,12-15,17-18,21H,3-6,10-11,16,19-20H2,1-2H3,(H3,25,26,27,28)
InChIKeyZXRJCIYIACKUMY-UHFFFAOYSA-N
XLogP4.32
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-[cyclohexylmethoxy(propan-2-ylsulfonyl)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89004019
2-[5-[cyclohexylmethoxy(methylsulfonyl)amino]pentyl]-1-pyridin-4-ylguanidine
CID 89003865
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89051827
2-dodecyl-1-phenylguanidine
CID 101076594
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-[7-(dimethylamino)heptyl]-1-(4-ethylphenyl)guanidine
CID 111084905
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997

Frequently Asked Questions

What is the IUPAC name of 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine?
The IUPAC name of 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine (CID 89004087) is 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine.
What is the SMILES notation for 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine?
The canonical SMILES for 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine is CC(C)S(=O)(=O)N(CCCCCCCC/N=C(\N)Nc1ccncc1)OCc1ccccc1.
What is the InChIKey of 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine?
The InChIKey is ZXRJCIYIACKUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-21(2)33(30,31)29(32-20-22-12-8-7-9-13-22)19-11-6-4-3-5-10-16-27-24(25)28-23-14-17-26-18-15-23/h7-9,12-15,17-18,21H,3-6,10-11,16,19-20H2,1-2H3,(H3,25,26,27,28).
What are the key properties of 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine?
2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine has a molecular weight of 475.66 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[phenylmethoxy(propan-2-ylsulfonyl)amino]octyl]-1-pyridin-4-ylguanidine is sourced from PubChem (CID 89004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).