1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C21H38N6O — CID 111007793

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H38N6O/c1-22-21(23-9-6-11-26-12-7-10-25(2)15-16-26)24-18-19(20-8-5-17-28-20)27-13-3-4-14-27/h5,8,17,19H,3-4,6-7,9-16,18H2,1-2H3,(H2,22,23,24)
InChIKeyGIWVXGSAEUNHPM-UHFFFAOYSA-N
MW390.58 g/mol
LogP1.61
Rot. Bonds8

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111007793) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111007793
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCN1CCCN(C)CC1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C21H38N6O/c1-22-21(23-9-6-11-26-12-7-10-25(2)15-16-26)24-18-19(20-8-5-17-28-20)27-13-3-4-14-27/h5,8,17,19H,3-4,6-7,9-16,18H2,1-2H3,(H2,22,23,24)
InChIKeyGIWVXGSAEUNHPM-UHFFFAOYSA-N
XLogP1.61
TPSA59.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 51.61
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'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111008824
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111007345
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111008976
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111762143
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001979
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111007793) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is C/N=C(/NCCCN1CCCN(C)CC1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is GIWVXGSAEUNHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-22-21(23-9-6-11-26-12-7-10-25(2)15-16-26)24-18-19(20-8-5-17-28-20)27-13-3-4-14-27/h5,8,17,19H,3-4,6-7,9-16,18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 390.58 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111007793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).