1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

C20H27N5O4 — CID 111538012

IUPAC1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1)N1CCOCC1
InChIInChI=1S/C20H27N5O4/c1-16(24-8-11-28-12-9-24)13-21-20(23-15-19-3-2-10-29-19)22-14-17-4-6-18(7-5-17)25(26)27/h2-7,10,16H,8-9,11-15H2,1H3,(H2,21,22,23)
InChIKeyWDHCRAMWCPHYTE-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.14
Rot. Bonds8

About 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111538012) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111538012
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCC(CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1)N1CCOCC1
InChIInChI=1S/C20H27N5O4/c1-16(24-8-11-28-12-9-24)13-21-20(23-15-19-3-2-10-29-19)22-14-17-4-6-18(7-5-17)25(26)27/h2-7,10,16H,8-9,11-15H2,1H3,(H2,21,22,23)
InChIKeyWDHCRAMWCPHYTE-UHFFFAOYSA-N
XLogP2.14
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111764887
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111841258
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111776313
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110937807
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
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541771

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111538012) is 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is CC(CN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCc1ccco1)N1CCOCC1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is WDHCRAMWCPHYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-16(24-8-11-28-12-9-24)13-21-20(23-15-19-3-2-10-29-19)22-14-17-4-6-18(7-5-17)25(26)27/h2-7,10,16H,8-9,11-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 401.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111538012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).