tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

C25H33N5O3 — CID 90013008

IUPACtert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCc1ccnnc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H33N5O3/c1-17-9-12-27-28-22(17)30(23(31)20-15-26-16-20)21-7-5-18(6-8-21)19-10-13-29(14-11-19)24(32)33-25(2,3)4/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3
InChIKeyRZONAQMEMNKYOL-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 90013008) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID90013008
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nametert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCc1ccnnc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H33N5O3/c1-17-9-12-27-28-22(17)30(23(31)20-15-26-16-20)21-7-5-18(6-8-21)19-10-13-29(14-11-19)24(32)33-25(2,3)4/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3
InChIKeyRZONAQMEMNKYOL-UHFFFAOYSA-N
XLogP3.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012282
N-(4-methylpyridazin-3-yl)-N-(4-piperidin-4-ylphenyl)azetidine-3-carboxamide
CID 90012219
tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012763
tert-butyl 4-[4-[azetidine-3-carbonyl(phenylmethoxycarbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012519
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
N-[4-[1-(3-ethoxypropanoyl)piperidin-4-yl]phenyl]-N-pyridin-3-ylazetidine-3-carboxamide
CID 90013059
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate
CID 90012995
N-(2-methyl-3-pyridinyl)-N-[4-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]phenyl]azetidine-3-carboxamide
CID 90012618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate (CID 90013008) is tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is Cc1ccnnc1N(C(=O)C1CNC1)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is RZONAQMEMNKYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17-9-12-27-28-22(17)30(23(31)20-15-26-16-20)21-7-5-18(6-8-21)19-10-13-29(14-11-19)24(32)33-25(2,3)4/h5-9,12,19-20,26H,10-11,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90013008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).