methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate

C32H37N3O5 — CID 68960301

IUPACmethyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1cccc(N)c1)C1(C(=O)OC)CCN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H37N3O5/c1-3-29(36)35(27-16-10-15-26(33)21-27)32(31(38)39-2)17-19-34(20-18-32)22-28(25-13-8-5-9-14-25)30(37)40-23-24-11-6-4-7-12-24/h4-16,21,28H,3,17-20,22-23,33H2,1-2H3
InChIKeyDYRUNOFLBQIOBN-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.55
Rot. Bonds10

About methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate

methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate (PubChem CID 68960301) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate
PubChem CID68960301
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Namemethyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate
SMILESCCC(=O)N(c1cccc(N)c1)C1(C(=O)OC)CCN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H37N3O5/c1-3-29(36)35(27-16-10-15-26(33)21-27)32(31(38)39-2)17-19-34(20-18-32)22-28(25-13-8-5-9-14-25)30(37)40-23-24-11-6-4-7-12-24/h4-16,21,28H,3,17-20,22-23,33H2,1-2H3
InChIKeyDYRUNOFLBQIOBN-UHFFFAOYSA-N
XLogP4.55
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 165365203
sodium;hydride;methyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 173002379
2-aminoacetic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 67588642
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 1-(2-naphthalen-2-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014816
methyl 1-(2-naphthalen-1-ylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 102014814
methyl 1-[3-(2,2-dimethylpropoxy)-3-oxopropyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 14873763
benzyl 3-[(3S,4R)-4-[3-amino-N-(furan-2-carbonyl)anilino]-3-methylpiperidin-1-yl]-2-phenylpropanoate
CID 68957737
2-oxobutyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 163899623
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
CID 53341592
(E)-but-2-enoic acid;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 53341552
ethyl dihydrogen phosphate;methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 69021348

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate (CID 68960301) is methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate is CCC(=O)N(c1cccc(N)c1)C1(C(=O)OC)CCN(CC(C(=O)OCc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate?
The InChIKey is DYRUNOFLBQIOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-3-29(36)35(27-16-10-15-26(33)21-27)32(31(38)39-2)17-19-34(20-18-32)22-28(25-13-8-5-9-14-25)30(37)40-23-24-11-6-4-7-12-24/h4-16,21,28H,3,17-20,22-23,33H2,1-2H3.
What are the key properties of methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate?
methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-N-propanoylanilino)-1-(3-oxo-2-phenyl-3-phenylmethoxypropyl)piperidine-4-carboxylate is sourced from PubChem (CID 68960301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).