[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid

C20H22N4O2 — CID 157230317

IUPAC[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
SMILESCN1CCN(c2cc(NC(=O)O)c(N)cc2C#Cc2ccccc2)CC1
InChIInChI=1S/C20H22N4O2/c1-23-9-11-24(12-10-23)19-14-18(22-20(25)26)17(21)13-16(19)8-7-15-5-3-2-4-6-15/h2-6,13-14,22H,9-12,21H2,1H3,(H,25,26)
InChIKeyAUAHKSRSXPRAKS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.51
Rot. Bonds2

About [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid

[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid (PubChem CID 157230317) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
PubChem CID157230317
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid
SMILESCN1CCN(c2cc(NC(=O)O)c(N)cc2C#Cc2ccccc2)CC1
InChIInChI=1S/C20H22N4O2/c1-23-9-11-24(12-10-23)19-14-18(22-20(25)26)17(21)13-16(19)8-7-15-5-3-2-4-6-15/h2-6,13-14,22H,9-12,21H2,1H3,(H,25,26)
InChIKeyAUAHKSRSXPRAKS-UHFFFAOYSA-N
XLogP2.51
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The IUPAC name of [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid (CID 157230317) is [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid.
What is the SMILES notation for [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The canonical SMILES for [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid is CN1CCN(c2cc(NC(=O)O)c(N)cc2C#Cc2ccccc2)CC1.
What is the InChIKey of [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
The InChIKey is AUAHKSRSXPRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-23-9-11-24(12-10-23)19-14-18(22-20(25)26)17(21)13-16(19)8-7-15-5-3-2-4-6-15/h2-6,13-14,22H,9-12,21H2,1H3,(H,25,26).
What are the key properties of [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid?
[2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid has a molecular weight of 350.42 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-methylpiperazin-1-yl)-4-(2-phenylethynyl)phenyl]carbamic acid is sourced from PubChem (CID 157230317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).