ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate

C21H30ClN3O4 — CID 42698716

IUPACethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
SMILESCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O4/c1-3-12-24(21(28)23-18-9-7-17(22)8-10-18)14-11-19(26)25-13-5-6-16(15-25)20(27)29-4-2/h7-10,16H,3-6,11-15H2,1-2H3,(H,23,28)
InChIKeyQXPAQTONVLFWHB-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.78
Rot. Bonds8

About ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate (PubChem CID 42698716) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
PubChem CID42698716
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nameethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
SMILESCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O4/c1-3-12-24(21(28)23-18-9-7-17(22)8-10-18)14-11-19(26)25-13-5-6-16(15-25)20(27)29-4-2/h7-10,16H,3-6,11-15H2,1-2H3,(H,23,28)
InChIKeyQXPAQTONVLFWHB-UHFFFAOYSA-N
XLogP3.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698720
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
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-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 41211536
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
CID 8669276
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate (CID 42698716) is ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate is CCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
The InChIKey is QXPAQTONVLFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-3-12-24(21(28)23-18-9-7-17(22)8-10-18)14-11-19(26)25-13-5-6-16(15-25)20(27)29-4-2/h7-10,16H,3-6,11-15H2,1-2H3,(H,23,28).
What are the key properties of ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42698716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).