4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid

C12H17N3O3 — CID 123559736

IUPAC4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)O)CC2)cc1N
InChIInChI=1S/C12H17N3O3/c1-18-11-3-2-9(8-10(11)13)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
InChIKeyLKUUJCDTVZWBTQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.08
Rot. Bonds2

About 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid

4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid (PubChem CID 123559736) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
PubChem CID123559736
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid
SMILESCOc1ccc(N2CCN(C(=O)O)CC2)cc1N
InChIInChI=1S/C12H17N3O3/c1-18-11-3-2-9(8-10(11)13)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
InChIKeyLKUUJCDTVZWBTQ-UHFFFAOYSA-N
XLogP1.08
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-(4-amino-3-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 135305096
4-[4-(2,5-dimethoxyphenyl)phenyl]piperazine-1-carboxylic acid
CID 69366638
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
2-methoxyethyl 4-(4-amino-3-methoxyphenyl)piperazine-1-carboxylate
CID 89069999
4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
CID 130302962
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid (CID 123559736) is 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid is COc1ccc(N2CCN(C(=O)O)CC2)cc1N.
What is the InChIKey of 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid?
The InChIKey is LKUUJCDTVZWBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-11-3-2-9(8-10(11)13)14-4-6-15(7-5-14)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17).
What are the key properties of 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid?
4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methoxyphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 123559736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).