1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione

C26H30N4O2 — CID 143436506

IUPAC1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione
SMILESCC(C)(C)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)C2=CCNc3ccccc32)CC1
InChIInChI=1S/C26H30N4O2/c1-26(2,3)28-24(19-9-5-4-6-10-19)29-15-17-30(18-16-29)25(32)23(31)21-13-14-27-22-12-8-7-11-20(21)22/h4-13,27H,14-18H2,1-3H3/b28-24+
InChIKeyLNSRLRJEOAQRCA-ZZIIXHQDSA-N
MW430.55 g/mol
LogP3.45
Rot. Bonds3

About 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione

1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione (PubChem CID 143436506) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione
PubChem CID143436506
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione
SMILESCC(C)(C)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)C2=CCNc3ccccc32)CC1
InChIInChI=1S/C26H30N4O2/c1-26(2,3)28-24(19-9-5-4-6-10-19)29-15-17-30(18-16-29)25(32)23(31)21-13-14-27-22-12-8-7-11-20(21)22/h4-13,27H,14-18H2,1-3H3/b28-24+
InChIKeyLNSRLRJEOAQRCA-ZZIIXHQDSA-N
XLogP3.45
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide
CID 16729440
N-tert-butyl-2,2-dimethyl-1-phenylpropan-1-imine
CID 15739864
N-tert-butyl-1,1-diphenylmethan(15N)imine
CID 170780662
(E)-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852039
3-[2-[4-[N-(dimethylsulfamoyl)-C-phenylcarbonimidoyl]piperazin-1-yl]-2-oxoacetyl]-1H-indole
CID 71075790
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-phenylmethanone
CID 63341086
methyl N-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]carbamate
CID 71075816
3-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-1,1-dimethylurea
CID 71075836
(E)-[[4-[2-(4,7-difluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]urea
CID 58852096
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 141222165

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione (CID 143436506) is 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione is CC(C)(C)/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)C2=CCNc3ccccc32)CC1.
What is the InChIKey of 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione?
The InChIKey is LNSRLRJEOAQRCA-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-26(2,3)28-24(19-9-5-4-6-10-19)29-15-17-30(18-16-29)25(32)23(31)21-13-14-27-22-12-8-7-11-20(21)22/h4-13,27H,14-18H2,1-3H3/b28-24+.
What are the key properties of 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione?
1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione has a molecular weight of 430.55 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-tert-butyl-C-phenylcarbonimidoyl)piperazin-1-yl]-2-(1,2-dihydroquinolin-4-yl)ethane-1,2-dione is sourced from PubChem (CID 143436506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).