tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate

C24H35ClN4O4 — CID 166030804

IUPACtert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H35ClN4O4/c1-24(2,3)33-23(31)28-8-6-19(7-9-28)29-15-18(16-29)26-17-4-5-20(21(25)14-17)22(30)27-10-12-32-13-11-27/h4-5,14,18-19,26H,6-13,15-16H2,1-3H3
InChIKeyQTNOKQJYPHFWHW-UHFFFAOYSA-N
MW479.02 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 166030804) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID166030804
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Nametert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1
InChIInChI=1S/C24H35ClN4O4/c1-24(2,3)33-23(31)28-8-6-19(7-9-28)29-15-18(16-29)26-17-4-5-20(21(25)14-17)22(30)27-10-12-32-13-11-27/h4-5,14,18-19,26H,6-13,15-16H2,1-3H3
InChIKeyQTNOKQJYPHFWHW-UHFFFAOYSA-N
XLogP3.31
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

[2-chloro-4-[(1-piperidin-4-ylazetidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 172748552
(2S)-1-[4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(3-chlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167655209
1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-sulfanylethanone
CID 166085270
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one;sulfane
CID 167549708
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-2-hydroxypropan-1-one;sulfane
CID 167595369
1-[4-[3-[3-chloro-4-(3-methylazetidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167695461
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
(2S)-1-[4-[3-[3,5-dichloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-2-(2,5-dichlorophenyl)-2-hydroxypropan-1-one
CID 167681771
1-[4-[3-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]piperidin-1-yl]-2-hydroxy-2-phenylpropan-1-one
CID 167623814
(2S)-1-[4-[3-[4-(4-acetylpiperazine-1-carbonyl)-3-chloroanilino]azetidin-1-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 166030921
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2,3-dimethylbutanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide;sulfane
CID 167587543
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate (CID 166030804) is tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(Nc3ccc(C(=O)N4CCOCC4)c(Cl)c3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QTNOKQJYPHFWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O4/c1-24(2,3)33-23(31)28-8-6-19(7-9-28)29-15-18(16-29)26-17-4-5-20(21(25)14-17)22(30)27-10-12-32-13-11-27/h4-5,14,18-19,26H,6-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 479.02 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-chloro-4-(morpholine-4-carbonyl)anilino]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166030804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).