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

C20H24N4O4 — CID 67322959

IUPACpropan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O4/c1-15(2)28-20(25)18-4-3-9-21-19(18)23-12-10-22(11-13-23)14-16-5-7-17(8-6-16)24(26)27/h3-9,15H,10-14H2,1-2H3
InChIKeyUQWYJBXBIWMKTO-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.88
Rot. Bonds6

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

propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322959) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322959
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namepropan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H24N4O4/c1-15(2)28-20(25)18-4-3-9-21-19(18)23-12-10-22(11-13-23)14-16-5-7-17(8-6-16)24(26)27/h3-9,15H,10-14H2,1-2H3
InChIKeyUQWYJBXBIWMKTO-UHFFFAOYSA-N
XLogP2.88
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
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-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-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323388

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322959) is propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UQWYJBXBIWMKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-15(2)28-20(25)18-4-3-9-21-19(18)23-12-10-22(11-13-23)14-16-5-7-17(8-6-16)24(26)27/h3-9,15H,10-14H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).