1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine

C18H31N3O2 — CID 111842250

IUPAC1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\CCCOCC1CC1)NCCc1ccco1
InChIInChI=1S/C18H31N3O2/c1-3-15(2)21-18(20-11-9-17-6-4-13-23-17)19-10-5-12-22-14-16-7-8-16/h4,6,13,15-16H,3,5,7-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyVQNUAOWJVQXRNE-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.97
Rot. Bonds11

About 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine

1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111842250) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111842250
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCCC(C)N/C(=N\CCCOCC1CC1)NCCc1ccco1
InChIInChI=1S/C18H31N3O2/c1-3-15(2)21-18(20-11-9-17-6-4-13-23-17)19-10-5-12-22-14-16-7-8-16/h4,6,13,15-16H,3,5,7-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyVQNUAOWJVQXRNE-UHFFFAOYSA-N
XLogP2.97
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751449
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136922951
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236678
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642727
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
N-[3-[[(butan-2-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]propyl]acetamide
CID 111842232
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111841317

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine (CID 111842250) is 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine is CCC(C)N/C(=N\CCCOCC1CC1)NCCc1ccco1.
What is the InChIKey of 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is VQNUAOWJVQXRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-3-15(2)21-18(20-11-9-17-6-4-13-23-17)19-10-5-12-22-14-16-7-8-16/h4,6,13,15-16H,3,5,7-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine?
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 321.46 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111842250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).