1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

C21H34N4O3S — CID 111391989

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O3S/c1-22-21(23-12-5-15-28-17-19-8-9-19)24-16-18-10-13-25(14-11-18)29(26,27)20-6-3-2-4-7-20/h2-4,6-7,18-19H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyQRVMCZCVQDIPNN-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.07
Rot. Bonds10

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111391989) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111391989
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H34N4O3S/c1-22-21(23-12-5-15-28-17-19-8-9-19)24-16-18-10-13-25(14-11-18)29(26,27)20-6-3-2-4-7-20/h2-4,6-7,18-19H,5,8-17H2,1H3,(H2,22,23,24)
InChIKeyQRVMCZCVQDIPNN-UHFFFAOYSA-N
XLogP2.07
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.07
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'}

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Related Compounds

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111392950
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111391989) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is QRVMCZCVQDIPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-22-21(23-12-5-15-28-17-19-8-9-19)24-16-18-10-13-25(14-11-18)29(26,27)20-6-3-2-4-7-20/h2-4,6-7,18-19H,5,8-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 422.60 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111391989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).