amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid

C12H18N4O2 — CID 174753723

IUPACamino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid
SMILESCN1CCN(c2cccc(N(N)C(=O)O)c2)CC1
InChIInChI=1S/C12H18N4O2/c1-14-5-7-15(8-6-14)10-3-2-4-11(9-10)16(13)12(17)18/h2-4,9H,5-8,13H2,1H3,(H,17,18)
InChIKeyIAVGKURXGLMVML-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.80
Rot. Bonds2

About amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid

amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid (PubChem CID 174753723) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid.

Molecular Properties

Compound Nameamino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid
PubChem CID174753723
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nameamino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid
SMILESCN1CCN(c2cccc(N(N)C(=O)O)c2)CC1
InChIInChI=1S/C12H18N4O2/c1-14-5-7-15(8-6-14)10-3-2-4-11(9-10)16(13)12(17)18/h2-4,9H,5-8,13H2,1H3,(H,17,18)
InChIKeyIAVGKURXGLMVML-UHFFFAOYSA-N
XLogP0.80
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
methyl 2-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]acetate
CID 117415412
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
methyl 4-[3-(dimethylamino)phenyl]piperazine-1-carboxylate
CID 110477788
cyclopropyl-[4-[3-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 110478194
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085
2-(4-methylpiperazin-1-yl)-1-(3-pyrrolidin-1-ylphenyl)ethanone;hydrochloride
CID 170862215
6-(4-methylpiperazin-1-yl)-1H-indole-2-carboxylic acid
CID 132843535
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862

Frequently Asked Questions

What is the IUPAC name of amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The IUPAC name of amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid (CID 174753723) is amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid.
What is the SMILES notation for amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The canonical SMILES for amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid is CN1CCN(c2cccc(N(N)C(=O)O)c2)CC1.
What is the InChIKey of amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
The InChIKey is IAVGKURXGLMVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-14-5-7-15(8-6-14)10-3-2-4-11(9-10)16(13)12(17)18/h2-4,9H,5-8,13H2,1H3,(H,17,18).
What are the key properties of amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid?
amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid has a molecular weight of 250.30 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-(4-methylpiperazin-1-yl)phenyl]carbamic acid is sourced from PubChem (CID 174753723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).