1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine

C23H33N5O4 — CID 111008099

IUPAC1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C23H33N5O4/c1-2-31-15-6-12-24-23(25-17-19-8-10-20(11-9-19)28(29)30)26-18-21(22-7-5-16-32-22)27-13-3-4-14-27/h5,7-11,16,21H,2-4,6,12-15,17-18H2,1H3,(H2,24,25,26)
InChIKeyKBZCMEHHVJVRRL-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.49
Rot. Bonds12

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111008099) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111008099
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C23H33N5O4/c1-2-31-15-6-12-24-23(25-17-19-8-10-20(11-9-19)28(29)30)26-18-21(22-7-5-16-32-22)27-13-3-4-14-27/h5,7-11,16,21H,2-4,6,12-15,17-18H2,1H3,(H2,24,25,26)
InChIKeyKBZCMEHHVJVRRL-UHFFFAOYSA-N
XLogP3.49
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008094
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007707
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008102
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304712
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
N-(3-ethoxypropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956059
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine (CID 111008099) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is KBZCMEHHVJVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-2-31-15-6-12-24-23(25-17-19-8-10-20(11-9-19)28(29)30)26-18-21(22-7-5-16-32-22)27-13-3-4-14-27/h5,7-11,16,21H,2-4,6,12-15,17-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 443.55 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111008099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).