ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate

C21H29F2N3O4 — CID 42698720

IUPACethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
SMILESCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H29F2N3O4/c1-3-10-25(21(29)24-18-8-7-16(22)13-17(18)23)12-9-19(27)26-11-5-6-15(14-26)20(28)30-4-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,24,29)
InChIKeyPSIWLFWGYNHCGD-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.40
Rot. Bonds8

About ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate (PubChem CID 42698720) has the molecular formula C21H29F2N3O4 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
PubChem CID42698720
Molecular FormulaC21H29F2N3O4
Molecular Weight425.48 g/mol
Exact Mass425.21
IUPAC Nameethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
SMILESCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H29F2N3O4/c1-3-10-25(21(29)24-18-8-7-16(22)13-17(18)23)12-9-19(27)26-11-5-6-15(14-26)20(28)30-4-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,24,29)
InChIKeyPSIWLFWGYNHCGD-UHFFFAOYSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate
CID 42698680
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl 1-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
1-N-(2,4-difluorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 42695569
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate (CID 42698720) is ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate is CCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The InChIKey is PSIWLFWGYNHCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4/c1-3-10-25(21(29)24-18-8-7-16(22)13-17(18)23)12-9-19(27)26-11-5-6-15(14-26)20(28)30-4-2/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42698720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).