tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate

C21H33N3O3 — CID 68671662

IUPACtert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
SMILESCN1CCC(Nc2cc(N3CCOCC3)ccc2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)18-6-5-17(24-11-13-26-14-12-24)15-19(18)22-16-7-9-23(4)10-8-16/h5-6,15-16,22H,7-14H2,1-4H3
InChIKeyHTKXGAUNSBLJKM-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate

tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate (PubChem CID 68671662) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
PubChem CID68671662
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
SMILESCN1CCC(Nc2cc(N3CCOCC3)ccc2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)18-6-5-17(24-11-13-26-14-12-24)15-19(18)22-16-7-9-23(4)10-8-16/h5-6,15-16,22H,7-14H2,1-4H3
InChIKeyHTKXGAUNSBLJKM-UHFFFAOYSA-N
XLogP2.98
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-1-[2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylphenyl]ethanone
CID 58440578
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
tert-butyl N-[4-[(3-chloro-7-morpholin-4-ylisoquinolin-1-yl)amino]cyclohexyl]carbamate
CID 178036730
tert-butyl 2-[[2,2-difluoro-2-(oxan-4-yl)acetyl]-fluoroamino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoate
CID 167435805
1-methyl-N-(2-morpholin-4-ylphenyl)azepan-4-amine
CID 65070370
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
tert-butyl 4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 153489957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate?
The IUPAC name of tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate (CID 68671662) is tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate.
What is the SMILES notation for tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate?
The canonical SMILES for tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate is CN1CCC(Nc2cc(N3CCOCC3)ccc2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate?
The InChIKey is HTKXGAUNSBLJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(25)18-6-5-17(24-11-13-26-14-12-24)15-19(18)22-16-7-9-23(4)10-8-16/h5-6,15-16,22H,7-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate?
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate has a molecular weight of 375.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 68671662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).