tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate

C24H28N4O5 — CID 146663306

IUPACtert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H28N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29)/b26-14+
InChIKeyIQPMFIJKPASKQU-VULFUBBASA-N
MW452.51 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate (PubChem CID 146663306) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate
PubChem CID146663306
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H28N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29)/b26-14+
InChIKeyIQPMFIJKPASKQU-VULFUBBASA-N
XLogP4.56
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide
CID 159954542
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 171776278
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 175563817
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
dilithium;disodium;tert-butyl (3S)-3-[4-[(2-azido-3-methoxycarbonylphenyl)methylideneamino]phenyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;copper;bis(4-cyclohexylaniline);ethanesulfonic acid;methane;methyl 2-azido-3-formylbenzoate;tris(4-methylbenzenesulfonic acid);methyl 3-formyl-2-nitrobenzoate;methyl 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate;2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate;tris(2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide);bis(trifluoromethanesulfonic acid);azide;dihydroxide;tetrahydrate
CID 161079429
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate (CID 146663306) is tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate?
The InChIKey is IQPMFIJKPASKQU-VULFUBBASA-N. The full InChI is InChI=1S/C24H28N4O5/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29)/b26-14+.
What are the key properties of tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 146663306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).