tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate

C18H27N3O3 — CID 126455593

IUPACtert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
SMILESCc1ccc(N)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27N3O3/c1-12-5-6-15(19)14(11-12)16(22)20-13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10,19H2,1-4H3,(H,20,22)
InChIKeyXWCJKCGHBNAZLH-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate (PubChem CID 126455593) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
PubChem CID126455593
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
SMILESCc1ccc(N)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C18H27N3O3/c1-12-5-6-15(19)14(11-12)16(22)20-13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10,19H2,1-4H3,(H,20,22)
InChIKeyXWCJKCGHBNAZLH-UHFFFAOYSA-N
XLogP2.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl (3R)-3-[(4-amino-2-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
CID 122598249
tert-butyl 4-[(2-bromo-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 172648076
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
tert-butyl 4-[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]piperidine-1-carboxylate
CID 69401716
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
2-amino-5-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114122249
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate (CID 126455593) is tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate is Cc1ccc(N)c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is XWCJKCGHBNAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-5-6-15(19)14(11-12)16(22)20-13-7-9-21(10-8-13)17(23)24-18(2,3)4/h5-6,11,13H,7-10,19H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 126455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).