tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate

C21H31N3O4 — CID 38583979

IUPACtert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(=O)N(C)Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O4/c1-15(25)23(5)14-16-7-6-8-18(13-16)22-19(26)17-9-11-24(12-10-17)20(27)28-21(2,3)4/h6-8,13,17H,9-12,14H2,1-5H3,(H,22,26)
InChIKeyZVSIATLXGQTMKE-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 38583979) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID38583979
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(=O)N(C)Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O4/c1-15(25)23(5)14-16-7-6-8-18(13-16)22-19(26)17-9-11-24(12-10-17)20(27)28-21(2,3)4/h6-8,13,17H,9-12,14H2,1-5H3,(H,22,26)
InChIKeyZVSIATLXGQTMKE-UHFFFAOYSA-N
XLogP3.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
CID 143307618
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982581
(3S)-3-N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-N,1-N-diethylpiperidine-1,3-dicarboxamide
CID 51956282
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
N-methyl-N-[[3-[(1-methylpiperidin-4-yl)methylamino]phenyl]methyl]acetamide
CID 62659590
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
CID 166182825
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate (CID 38583979) is tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is CC(=O)N(C)Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZVSIATLXGQTMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(25)23(5)14-16-7-6-8-18(13-16)22-19(26)17-9-11-24(12-10-17)20(27)28-21(2,3)4/h6-8,13,17H,9-12,14H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 38583979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).