ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate

C23H32N4O4 — CID 42698680

IUPACethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H32N4O4/c1-3-5-12-26(23(30)25-20-10-6-8-18(15-20)16-24)14-11-21(28)27-13-7-9-19(17-27)22(29)31-4-2/h6,8,10,15,19H,3-5,7,9,11-14,17H2,1-2H3,(H,25,30)
InChIKeyDIKDBXOOUCDULG-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.38
Rot. Bonds9

About ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 42698680) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID42698680
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nameethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESCCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H32N4O4/c1-3-5-12-26(23(30)25-20-10-6-8-18(15-20)16-24)14-11-21(28)27-13-7-9-19(17-27)22(29)31-4-2/h6,8,10,15,19H,3-5,7,9,11-14,17H2,1-2H3,(H,25,30)
InChIKeyDIKDBXOOUCDULG-UHFFFAOYSA-N
XLogP3.38
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
ethyl 1-[3-[(3-methoxyphenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 3613076
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl 1-[3-[(4-bromophenyl)carbamoyl-(2-phenylethyl)amino]propanoyl]piperidine-3-carboxylate
CID 42700160
ethyl 1-[3-[(2,4-difluorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698720
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
ethyl 1-[3-[benzoyl(propyl)amino]propanoyl]piperidine-3-carboxylate
CID 42698854
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate (CID 42698680) is ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate is CCCCN(CCC(=O)N1CCCC(C(=O)OCC)C1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is DIKDBXOOUCDULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-5-12-26(23(30)25-20-10-6-8-18(15-20)16-24)14-11-21(28)27-13-7-9-19(17-27)22(29)31-4-2/h6,8,10,15,19H,3-5,7,9,11-14,17H2,1-2H3,(H,25,30).
What are the key properties of ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[butyl-[(3-cyanophenyl)carbamoyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42698680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).