tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate

C18H27N3O3 — CID 126805389

IUPACtert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
SMILESCNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)20-16(22)14-7-5-6-8-15(14)19-4/h5-8,13,19H,9-12H2,1-4H3,(H,20,22)
InChIKeyGARQPPSEGMHICG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 126805389) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
PubChem CID126805389
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
SMILESCNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)20-16(22)14-7-5-6-8-15(14)19-4/h5-8,13,19H,9-12H2,1-4H3,(H,20,22)
InChIKeyGARQPPSEGMHICG-UHFFFAOYSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
CID 119054201
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
tert-butyl 4-[[2-(2-methoxyethoxy)pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47072487
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
2-(methylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 61378831
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 91552011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate (CID 126805389) is tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate is CNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is GARQPPSEGMHICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-11-9-13(10-12-21)20-16(22)14-7-5-6-8-15(14)19-4/h5-8,13,19H,9-12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126805389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).