3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine

C22H33N3O2 — CID 177024040

IUPAC3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine
SMILESCCCC(C)(CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2OO)c1C(C)C
InChIInChI=1S/C22H33N3O2/c1-6-12-22(5,7-2)20-19(14(3)4)16(21(24)25-20)13-17(23)15-10-8-9-11-18(15)27-26/h8-11,13-14,25-26H,6-7,12,23-24H2,1-5H3/b17-13-
InChIKeyQAIZJSHQXKSISH-LGMDPLHJSA-N
MW371.53 g/mol
LogP5.50
Rot. Bonds8

About 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine

3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine (PubChem CID 177024040) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine.

Molecular Properties

Compound Name3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine
PubChem CID177024040
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine
SMILESCCCC(C)(CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2OO)c1C(C)C
InChIInChI=1S/C22H33N3O2/c1-6-12-22(5,7-2)20-19(14(3)4)16(21(24)25-20)13-17(23)15-10-8-9-11-18(15)27-26/h8-11,13-14,25-26H,6-7,12,23-24H2,1-5H3/b17-13-
InChIKeyQAIZJSHQXKSISH-LGMDPLHJSA-N
XLogP5.50
TPSA97.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine?
The IUPAC name of 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine (CID 177024040) is 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine.
What is the SMILES notation for 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine?
The canonical SMILES for 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine is CCCC(C)(CC)c1[nH]c(N)c(/C=C(\N)c2ccccc2OO)c1C(C)C.
What is the InChIKey of 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine?
The InChIKey is QAIZJSHQXKSISH-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-6-12-22(5,7-2)20-19(14(3)4)16(21(24)25-20)13-17(23)15-10-8-9-11-18(15)27-26/h8-11,13-14,25-26H,6-7,12,23-24H2,1-5H3/b17-13-.
What are the key properties of 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine?
3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine has a molecular weight of 371.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-2-(2-hydroperoxyphenyl)ethenyl]-5-(3-methylhexan-3-yl)-4-propan-2-yl-1H-pyrrol-2-amine is sourced from PubChem (CID 177024040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).