1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine

C17H21N5O4 — CID 111033987

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H21N5O4/c1-25-15-8-5-13(11-16(15)26-2)21-17(18)20-10-9-19-12-3-6-14(7-4-12)22(23)24/h3-8,11,19H,9-10H2,1-2H3,(H3,18,20,21)
InChIKeyOVUJDSNUPLPTEL-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.45
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine (PubChem CID 111033987) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
PubChem CID111033987
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H21N5O4/c1-25-15-8-5-13(11-16(15)26-2)21-17(18)20-10-9-19-12-3-6-14(7-4-12)22(23)24/h3-8,11,19H,9-10H2,1-2H3,(H3,18,20,21)
InChIKeyOVUJDSNUPLPTEL-UHFFFAOYSA-N
XLogP2.45
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
1-(4-methylphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111033976
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-[2-(4-nitroanilino)ethyl]-2-propylguanidine
CID 111033963
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
CID 110032208
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine (CID 111033987) is 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine is COc1ccc(N/C(N)=N/CCNc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
The InChIKey is OVUJDSNUPLPTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-25-15-8-5-13(11-16(15)26-2)21-17(18)20-10-9-19-12-3-6-14(7-4-12)22(23)24/h3-8,11,19H,9-10H2,1-2H3,(H3,18,20,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine has a molecular weight of 359.39 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111033987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).