[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid

C13H18N4O3 — CID 90426627

IUPAC[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
SMILESCC(=O)N1CCN(c2ccc(N)c(NC(=O)O)c2)CC1
InChIInChI=1S/C13H18N4O3/c1-9(18)16-4-6-17(7-5-16)10-2-3-11(14)12(8-10)15-13(19)20/h2-3,8,15H,4-7,14H2,1H3,(H,19,20)
InChIKeyXQCWQVFUPWDMRM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.03
Rot. Bonds2

About [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid

[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid (PubChem CID 90426627) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid.

Molecular Properties

Compound Name[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
PubChem CID90426627
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
SMILESCC(=O)N1CCN(c2ccc(N)c(NC(=O)O)c2)CC1
InChIInChI=1S/C13H18N4O3/c1-9(18)16-4-6-17(7-5-16)10-2-3-11(14)12(8-10)15-13(19)20/h2-3,8,15H,4-7,14H2,1H3,(H,19,20)
InChIKeyXQCWQVFUPWDMRM-UHFFFAOYSA-N
XLogP1.03
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
CID 21278904
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
3-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368825
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 142506397
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531

Frequently Asked Questions

What is the IUPAC name of [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid?
The IUPAC name of [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid (CID 90426627) is [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid.
What is the SMILES notation for [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid?
The canonical SMILES for [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid is CC(=O)N1CCN(c2ccc(N)c(NC(=O)O)c2)CC1.
What is the InChIKey of [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid?
The InChIKey is XQCWQVFUPWDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(18)16-4-6-17(7-5-16)10-2-3-11(14)12(8-10)15-13(19)20/h2-3,8,15H,4-7,14H2,1H3,(H,19,20).
What are the key properties of [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid?
[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid has a molecular weight of 278.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid is sourced from PubChem (CID 90426627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).