tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate

C22H33ClN2O5 — CID 55987274

IUPACtert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H33ClN2O5/c1-14(2)13-29-19-17(23)11-15(12-18(19)28-6)20(26)24-16-7-9-25(10-8-16)21(27)30-22(3,4)5/h11-12,14,16H,7-10,13H2,1-6H3,(H,24,26)
InChIKeyKBTJSRIXDZNDLH-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 55987274) has the molecular formula C22H33ClN2O5 and a molecular weight of 440.97 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate
PubChem CID55987274
Molecular FormulaC22H33ClN2O5
Molecular Weight440.97 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C22H33ClN2O5/c1-14(2)13-29-19-17(23)11-15(12-18(19)28-6)20(26)24-16-7-9-25(10-8-16)21(27)30-22(3,4)5/h11-12,14,16H,7-10,13H2,1-6H3,(H,24,26)
InChIKeyKBTJSRIXDZNDLH-UHFFFAOYSA-N
XLogP4.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(4-hydroxycyclohexyl)-5-methoxy-4-(2-methylpropoxy)benzamide
CID 78767621
3-chloro-5-methoxy-4-(2-methylpropoxy)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450911
3-chloro-N-[(1S,3S)-3-ethylsulfanylcyclopentyl]-5-methoxy-4-(2-methylpropoxy)benzamide
CID 95782555
3-chloro-5-methoxy-N-(2-methylpiperidin-4-yl)-4-(2-methylpropoxy)benzamide
CID 120598880
3-chloro-N-[2-(cyclopropanecarbonylamino)ethyl]-5-methoxy-4-(2-methylpropoxy)benzamide
CID 51153085
N-[2-(tert-butylamino)-2-oxoethyl]-3-chloro-5-methoxy-4-(2-methylpropoxy)benzamide
CID 41276636
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543951
[4-(1-aminoethyl)piperidin-1-yl]-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 119518016
3,4,5-trimethoxy-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108549301
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
N-(4-aminocyclohexyl)-3-chloro-4-ethoxy-5-methoxybenzamide;hydrochloride
CID 119475170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate (CID 55987274) is tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate is COc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c1OCC(C)C.
What is the InChIKey of tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is KBTJSRIXDZNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O5/c1-14(2)13-29-19-17(23)11-15(12-18(19)28-6)20(26)24-16-7-9-25(10-8-16)21(27)30-22(3,4)5/h11-12,14,16H,7-10,13H2,1-6H3,(H,24,26).
What are the key properties of tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55987274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).