tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate

C18H26N6O3 — CID 59313903

IUPACtert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNc1ccc(N)cc1-n1cnnc1
InChIInChI=1S/C18H26N6O3/c1-18(2,3)27-17(25)24-6-7-26-10-14(24)9-20-15-5-4-13(19)8-16(15)23-11-21-22-12-23/h4-5,8,11-12,14,20H,6-7,9-10,19H2,1-3H3
InChIKeyOVDDCTKCIQZWMH-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate

tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate (PubChem CID 59313903) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate
PubChem CID59313903
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nametert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1CNc1ccc(N)cc1-n1cnnc1
InChIInChI=1S/C18H26N6O3/c1-18(2,3)27-17(25)24-6-7-26-10-14(24)9-20-15-5-4-13(19)8-16(15)23-11-21-22-12-23/h4-5,8,11-12,14,20H,6-7,9-10,19H2,1-3H3
InChIKeyOVDDCTKCIQZWMH-UHFFFAOYSA-N
XLogP1.90
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-[(pyridin-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249690
tert-butyl 3-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249570
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249547
tert-butyl (3R)-3-[(thieno[3,2-d]pyrimidin-4-ylamino)methyl]morpholine-4-carboxylate
CID 171675241
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249731

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate (CID 59313903) is tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1CNc1ccc(N)cc1-n1cnnc1.
What is the InChIKey of tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate?
The InChIKey is OVDDCTKCIQZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-18(2,3)27-17(25)24-6-7-26-10-14(24)9-20-15-5-4-13(19)8-16(15)23-11-21-22-12-23/h4-5,8,11-12,14,20H,6-7,9-10,19H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate?
tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 59313903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).