butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate

C21H30N2O4 — CID 31776506

IUPACbutyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-4-5-14-27-21(26)17-6-8-18(9-7-17)22-19(24)16-10-12-23(13-11-16)20(25)15(2)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,22,24)
InChIKeyGGFYJYOVLQLRNV-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.48
Rot. Bonds7

About butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate

butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 31776506) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID31776506
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namebutyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-4-5-14-27-21(26)17-6-8-18(9-7-17)22-19(24)16-10-12-23(13-11-16)20(25)15(2)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,22,24)
InChIKeyGGFYJYOVLQLRNV-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(1-methylsulfonylpiperidine-4-carbonyl)amino]benzoate
CID 45372259
2-butoxyethyl 4-(cyclopropanecarbonylamino)benzoate
CID 52709382
butyl 4-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 55884295
ethyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008394
butyl 4-[[1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16909723
N-(4-acetamidophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31669191
methyl 4-[[1-(2-ethylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008005
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711351
butyl 4-[[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]amino]benzoate
CID 90609345
butyl 4-[[1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carbonyl]amino]benzoate
CID 16910206
1-(2-methylpropanoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 113008208
3-[4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 119252463

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate (CID 31776506) is butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is GGFYJYOVLQLRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-5-14-27-21(26)17-6-8-18(9-7-17)22-19(24)16-10-12-23(13-11-16)20(25)15(2)3/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,22,24).
What are the key properties of butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 374.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 31776506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).