4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride

C19H26ClN3O3 — CID 172859519

IUPAC4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride
SMILESCNc1ccc(O)cc1.Cl.O=C(O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O2.C7H9NO.ClH/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;1-8-6-2-4-7(9)5-3-6;/h1-5H,6-10H2,(H,15,16);2-5,8-9H,1H3;1H
InChIKeyZDWCDLDNHNNIFI-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.34
Rot. Bonds3

About 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride

4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride (PubChem CID 172859519) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride.

Molecular Properties

Compound Name4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride
PubChem CID172859519
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride
SMILESCNc1ccc(O)cc1.Cl.O=C(O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O2.C7H9NO.ClH/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;1-8-6-2-4-7(9)5-3-6;/h1-5H,6-10H2,(H,15,16);2-5,8-9H,1H3;1H
InChIKeyZDWCDLDNHNNIFI-UHFFFAOYSA-N
XLogP3.34
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
2-(4-benzylpiperazin-1-yl)-N-(4-hydroxyphenyl)-N-methyl-2-oxoacetamide
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1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
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CID 874457
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CID 16806065
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
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N,4-dibenzylpiperazine-1-carboxamide;ethane
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4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
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(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(4-hydroxyphenyl)propanoate
CID 54422834
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride?
The IUPAC name of 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride (CID 172859519) is 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride.
What is the SMILES notation for 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride?
The canonical SMILES for 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride is CNc1ccc(O)cc1.Cl.O=C(O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride?
The InChIKey is ZDWCDLDNHNNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C7H9NO.ClH/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;1-8-6-2-4-7(9)5-3-6;/h1-5H,6-10H2,(H,15,16);2-5,8-9H,1H3;1H.
What are the key properties of 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride?
4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride is sourced from PubChem (CID 172859519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).