1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine

C18H20N4O3 — CID 119140918

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20N4O3/c19-18(20-11-9-13-5-7-14(8-6-13)22(23)24)21-16-10-12-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,19,20,21)
InChIKeyAZHLMAAEQGQIER-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.57
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine (PubChem CID 119140918) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
PubChem CID119140918
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine
SMILESN/C(=N\CCc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C18H20N4O3/c19-18(20-11-9-13-5-7-14(8-6-13)22(23)24)21-16-10-12-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,19,20,21)
InChIKeyAZHLMAAEQGQIER-UHFFFAOYSA-N
XLogP2.57
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(4-butoxyphenyl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111598438
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]benzamide
CID 119141008
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806285
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111597853
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597502
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111316114
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111817234

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine (CID 119140918) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine is N/C(=N\CCc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine?
The InChIKey is AZHLMAAEQGQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c19-18(20-11-9-13-5-7-14(8-6-13)22(23)24)21-16-10-12-25-17-4-2-1-3-15(16)17/h1-8,16H,9-12H2,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine has a molecular weight of 340.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-nitrophenyl)ethyl]guanidine is sourced from PubChem (CID 119140918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).