[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid

C22H21N5O4 — CID 71138193

IUPAC[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C22H21N5O4/c28-21(29)26-22(13-4-14-22)15-7-9-17(10-8-15)24-20-18(27(30)31)11-12-19(25-20)23-16-5-2-1-3-6-16/h1-3,5-12,26H,4,13-14H2,(H,28,29)(H2,23,24,25)
InChIKeyZIAJMZJHECUBPC-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.12
Rot. Bonds7

About [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid

[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138193) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
PubChem CID71138193
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C22H21N5O4/c28-21(29)26-22(13-4-14-22)15-7-9-17(10-8-15)24-20-18(27(30)31)11-12-19(25-20)23-16-5-2-1-3-6-16/h1-3,5-12,26H,4,13-14H2,(H,28,29)(H2,23,24,25)
InChIKeyZIAJMZJHECUBPC-UHFFFAOYSA-N
XLogP5.12
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid (CID 71138193) is [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(Nc3nc(Nc4ccccc4)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
The InChIKey is ZIAJMZJHECUBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-21(29)26-22(13-4-14-22)15-7-9-17(10-8-15)24-20-18(27(30)31)11-12-19(25-20)23-16-5-2-1-3-6-16/h1-3,5-12,26H,4,13-14H2,(H,28,29)(H2,23,24,25).
What are the key properties of [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid?
[1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid has a molecular weight of 419.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-anilino-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).