ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate

C21H31N3O4 — CID 39611649

IUPACethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)24-12-9-17(10-13-24)23-19(25)6-5-11-22-20(26)18-8-7-15(2)14-16(18)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyIOTKAHBVSBXHBA-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.55
Rot. Bonds7

About ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate (PubChem CID 39611649) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
PubChem CID39611649
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C21H31N3O4/c1-4-28-21(27)24-12-9-17(10-13-24)23-19(25)6-5-11-22-20(26)18-8-7-15(2)14-16(18)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyIOTKAHBVSBXHBA-UHFFFAOYSA-N
XLogP2.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[(4-cyclohexylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610234
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611721
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028323
ethyl 4-[4-[(4-butoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611533
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-5-methylbenzamide
CID 79386137
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl 4-[4-[(4-hexoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611540
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[4-(2,5-dimethylphenyl)sulfonyloxybenzoyl]amino]piperidine-1-carboxylate
CID 31098019
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate (CID 39611649) is ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The InChIKey is IOTKAHBVSBXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-28-21(27)24-12-9-17(10-13-24)23-19(25)6-5-11-22-20(26)18-8-7-15(2)14-16(18)3/h7-8,14,17H,4-6,9-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 39611649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).