tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate

C30H37N3O3 — CID 164866070

IUPACtert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34)
InChIKeyIJGFGRQBZFDSKS-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.45
Rot. Bonds5

About tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate

tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate (PubChem CID 164866070) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
PubChem CID164866070
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Nametert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC(C)c1cccc2ccccc12
InChIInChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34)
InChIKeyIJGFGRQBZFDSKS-UHFFFAOYSA-N
XLogP6.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231465
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 175358217
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(pyrrolidin-3-ylmethylamino)benzamide
CID 163231588
(2R)-1-methyl-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperidine-2-carboxamide
CID 163231794
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[[(2S)-pyrrolidin-2-yl]methylamino]benzamide
CID 163231585
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513
2-methyl-5-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methylamino]-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231716
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
tert-butyl (2R)-2-[[(2S)-1-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]anilino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175710868
(2S)-N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 175710910
tert-butyl (2S)-4-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]-2-propan-2-ylpiperazine-1-carboxylate;2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(3S)-3-propan-2-ylpiperazin-1-yl]benzamide
CID 175823287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate (CID 164866070) is tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate is Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)NC(C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate?
The InChIKey is IJGFGRQBZFDSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-20-13-14-24(32-23-15-17-33(18-16-23)29(35)36-30(3,4)5)19-27(20)28(34)31-21(2)25-12-8-10-22-9-6-7-11-26(22)25/h6-14,19,21,23,32H,15-18H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 164866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).