tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol

C21H34N2O4 — CID 145172703

IUPACtert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
SMILESCO.Cc1cc(N)c(OC(C)C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O3.CH4O/c1-13(2)24-18-12-16(14(3)11-17(18)21)15-7-9-22(10-8-15)19(23)25-20(4,5)6;1-2/h7,11-13H,8-10,21H2,1-6H3;2H,1H3
InChIKeyVENRCNAMQAMXAM-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol

tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol (PubChem CID 145172703) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
PubChem CID145172703
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol
SMILESCO.Cc1cc(N)c(OC(C)C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O3.CH4O/c1-13(2)24-18-12-16(14(3)11-17(18)21)15-7-9-22(10-8-15)19(23)25-20(4,5)6;1-2/h7,11-13H,8-10,21H2,1-6H3;2H,1H3
InChIKeyVENRCNAMQAMXAM-UHFFFAOYSA-N
XLogP4.00
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[5-(2-deuteriopropan-2-yloxy)-2-methyl-4-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(2-deuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylaniline
CID 159218997
tert-butyl (2S,6R)-4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678701
tert-butyl 3-(4-amino-5-cyclopropyloxy-2-methylphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130374887
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-2,6-dicyclopropyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134315279
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
4-[[3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]benzoic acid
CID 172815162
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol (CID 145172703) is tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol is CO.Cc1cc(N)c(OC(C)C)cc1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol?
The InChIKey is VENRCNAMQAMXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.CH4O/c1-13(2)24-18-12-16(14(3)11-17(18)21)15-7-9-22(10-8-15)19(23)25-20(4,5)6;1-2/h7,11-13H,8-10,21H2,1-6H3;2H,1H3.
What are the key properties of tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol?
tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol has a molecular weight of 378.51 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2-methyl-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanol is sourced from PubChem (CID 145172703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).