1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine

C20H25BrN4O3 — CID 44534274

IUPAC1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine
SMILESCCCCCC(C)/N=C(/Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIInChI=1S/C20H25BrN4O3/c1-3-4-5-8-14(2)22-20(23-17-10-7-6-9-16(17)21)24-18-12-11-15(25(27)28)13-19(18)26/h6-7,9-14,26H,3-5,8H2,1-2H3,(H2,22,23,24)
InChIKeyMPXCSUUBWISUOQ-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.91
Rot. Bonds8

About 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine

1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine (PubChem CID 44534274) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine
PubChem CID44534274
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine
SMILESCCCCCC(C)/N=C(/Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIInChI=1S/C20H25BrN4O3/c1-3-4-5-8-14(2)22-20(23-17-10-7-6-9-16(17)21)24-18-12-11-15(25(27)28)13-19(18)26/h6-7,9-14,26H,3-5,8H2,1-2H3,(H2,22,23,24)
InChIKeyMPXCSUUBWISUOQ-UHFFFAOYSA-N
XLogP5.91
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine?
The IUPAC name of 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine (CID 44534274) is 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine.
What is the SMILES notation for 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine?
The canonical SMILES for 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine is CCCCCC(C)/N=C(/Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine?
The InChIKey is MPXCSUUBWISUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-3-4-5-8-14(2)22-20(23-17-10-7-6-9-16(17)21)24-18-12-11-15(25(27)28)13-19(18)26/h6-7,9-14,26H,3-5,8H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine?
1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine has a molecular weight of 449.35 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-heptan-2-yl-3-(2-hydroxy-4-nitrophenyl)guanidine is sourced from PubChem (CID 44534274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).