propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate

C20H26N4O2 — CID 67324124

IUPACpropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C20H26N4O2/c1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-9,15H,10-14,21H2,1-2H3
InChIKeyQCNUTVDMWXVCJE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.55
Rot. Bonds5

About propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67324124) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67324124
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Namepropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C20H26N4O2/c1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-9,15H,10-14,21H2,1-2H3
InChIKeyQCNUTVDMWXVCJE-UHFFFAOYSA-N
XLogP2.55
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
propan-2-yl 2-[4-[(4-phenylsulfanylphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 67322452
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010
propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
CID 67323087
propan-2-yl 2-[4-[[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322918
propan-2-yl 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53340242
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123424843
propan-2-yl 2-[4-[[4-[[ethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322723

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67324124) is propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QCNUTVDMWXVCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-9,15H,10-14,21H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).