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

C17H33N3O2S — CID 111831936

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCCOCC2CC2)CCOCC1
InChIInChI=1S/C17H33N3O2S/c1-3-23-17(7-11-21-12-8-17)14-20-16(18-2)19-9-4-10-22-13-15-5-6-15/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyMUPAAFKJPPYSIT-UHFFFAOYSA-N
MW343.54 g/mol
LogP2.27
Rot. Bonds10

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

1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine (PubChem CID 111831936) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
PubChem CID111831936
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
SMILESCCSC1(CN/C(=N/C)NCCCOCC2CC2)CCOCC1
InChIInChI=1S/C17H33N3O2S/c1-3-23-17(7-11-21-12-8-17)14-20-16(18-2)19-9-4-10-22-13-15-5-6-15/h15H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyMUPAAFKJPPYSIT-UHFFFAOYSA-N
XLogP2.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.27
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-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111786797
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-pentylguanidine
CID 111510472

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine (CID 111831936) is 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine is CCSC1(CN/C(=N/C)NCCCOCC2CC2)CCOCC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine?
The InChIKey is MUPAAFKJPPYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-3-23-17(7-11-21-12-8-17)14-20-16(18-2)19-9-4-10-22-13-15-5-6-15/h15H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine has a molecular weight of 343.54 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111831936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).