methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate

C22H35N3O4 — CID 135172196

IUPACmethyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCN(C(=O)OC)CC2)c(N)c1
InChIInChI=1S/C22H35N3O4/c1-15(2)14-25(18-8-10-24(11-9-18)22(27)29-5)20-7-6-17(13-19(20)23)16(3)12-21(26)28-4/h6-7,13,15-16,18H,8-12,14,23H2,1-5H3
InChIKeyIDFOBICJRXDHSF-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.63
Rot. Bonds7

About methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate

methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate (PubChem CID 135172196) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
PubChem CID135172196
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namemethyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
SMILESCOC(=O)CC(C)c1ccc(N(CC(C)C)C2CCN(C(=O)OC)CC2)c(N)c1
InChIInChI=1S/C22H35N3O4/c1-15(2)14-25(18-8-10-24(11-9-18)22(27)29-5)20-7-6-17(13-19(20)23)16(3)12-21(26)28-4/h6-7,13,15-16,18H,8-12,14,23H2,1-5H3
InChIKeyIDFOBICJRXDHSF-UHFFFAOYSA-N
XLogP3.63
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
methyl (3R)-3-[4-[[1-(2-methoxyacetyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 142383605
methyl 4-[4-[(2R)-4-methoxy-4-oxobutan-2-yl]-N-(2-methylbutyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylate
CID 146553055
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
ethyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(2-methoxyacetyl)amino]phenyl]butanoate
CID 142383558
methyl 3-[3-[(5-chloropyrazin-2-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171856
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate (CID 135172196) is methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate is COC(=O)CC(C)c1ccc(N(CC(C)C)C2CCN(C(=O)OC)CC2)c(N)c1.
What is the InChIKey of methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate?
The InChIKey is IDFOBICJRXDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-15(2)14-25(18-8-10-24(11-9-18)22(27)29-5)20-7-6-17(13-19(20)23)16(3)12-21(26)28-4/h6-7,13,15-16,18H,8-12,14,23H2,1-5H3.
What are the key properties of methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate?
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 135172196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).