ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate

C18H31N3O4 — CID 113116566

IUPACethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C(C)=O)C2CCCCC2)CC1
InChIInChI=1S/C18H31N3O4/c1-3-25-18(24)20-13-11-19(12-14-20)17(23)9-10-21(15(2)22)16-7-5-4-6-8-16/h16H,3-14H2,1-2H3
InChIKeyOIHNAQKEQVKBGU-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 113116566) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID113116566
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nameethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C(C)=O)C2CCCCC2)CC1
InChIInChI=1S/C18H31N3O4/c1-3-25-18(24)20-13-11-19(12-14-20)17(23)9-10-21(15(2)22)16-7-5-4-6-8-16/h16H,3-14H2,1-2H3
InChIKeyOIHNAQKEQVKBGU-UHFFFAOYSA-N
XLogP1.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate (CID 113116566) is ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN(C(C)=O)C2CCCCC2)CC1.
What is the InChIKey of ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is OIHNAQKEQVKBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-3-25-18(24)20-13-11-19(12-14-20)17(23)9-10-21(15(2)22)16-7-5-4-6-8-16/h16H,3-14H2,1-2H3.
What are the key properties of ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[acetyl(cyclohexyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113116566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).