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

C20H24N4O3 — CID 111542166

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C20H24N4O3/c1-14(2)22-20(21-13-15-7-9-16(10-8-15)24(25)26)23-18-11-12-27-19-6-4-3-5-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyNWVTZNWEHLBPOH-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.56
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine (PubChem CID 111542166) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
PubChem CID111542166
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
SMILESCC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21
InChIInChI=1S/C20H24N4O3/c1-14(2)22-20(21-13-15-7-9-16(10-8-15)24(25)26)23-18-11-12-27-19-6-4-3-5-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyNWVTZNWEHLBPOH-UHFFFAOYSA-N
XLogP3.56
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.56
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

1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111316143
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-[2-(4-nitrophenyl)ethyl]guanidine
CID 119140918
1-(2-bicyclo[2.2.1]heptanyl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111765654
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119139952
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18192972
1-(1-methoxypropan-2-yl)-2-[(4-nitrophenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)guanidine
CID 111906861
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907765

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine (CID 111542166) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine is CC(C)N/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
The InChIKey is NWVTZNWEHLBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14(2)22-20(21-13-15-7-9-16(10-8-15)24(25)26)23-18-11-12-27-19-6-4-3-5-17(18)19/h3-10,14,18H,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine has a molecular weight of 368.44 g/mol, XLogP of 3.56, 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-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111542166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).