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

C18H20N4O4 — CID 119140908

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-25-17-7-6-12(10-15(17)22(23)24)11-20-18(19)21-14-8-9-26-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9,11H2,1H3,(H3,19,20,21)
InChIKeyZUHFSVYOYQRGBL-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine (PubChem CID 119140908) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
PubChem CID119140908
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O4/c1-25-17-7-6-12(10-15(17)22(23)24)11-20-18(19)21-14-8-9-26-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9,11H2,1H3,(H3,19,20,21)
InChIKeyZUHFSVYOYQRGBL-UHFFFAOYSA-N
XLogP2.53
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 122096545
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111598376
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111598363

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine (CID 119140908) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine?
The InChIKey is ZUHFSVYOYQRGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-25-17-7-6-12(10-15(17)22(23)24)11-20-18(19)21-14-8-9-26-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9,11H2,1H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine has a molecular weight of 356.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 119140908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).