butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate

C18H31N3O4 — CID 54816661

IUPACbutyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNC1CCCCC1
InChIInChI=1S/C18H31N3O4/c1-2-3-11-25-17(23)12-15-18(24)19-9-10-21(15)16(22)13-20-14-7-5-4-6-8-14/h14-15,20H,2-13H2,1H3,(H,19,24)
InChIKeyHVMNGZIBPYFPTR-UHFFFAOYSA-N
MW353.46 g/mol
LogP0.97
Rot. Bonds8

About butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54816661) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54816661
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namebutyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)CNC1CCCCC1
InChIInChI=1S/C18H31N3O4/c1-2-3-11-25-17(23)12-15-18(24)19-9-10-21(15)16(22)13-20-14-7-5-4-6-8-14/h14-15,20H,2-13H2,1H3,(H,19,24)
InChIKeyHVMNGZIBPYFPTR-UHFFFAOYSA-N
XLogP0.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[1-[2-(2-butoxyanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54827843
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
butyl 2-[1-[2-(4-chloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54810422
butyl 2-[1-[2-(3,5-dichloroanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813251
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
butyl 2-[1-[2-[4-(3-methylbutoxy)anilino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54822008
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
butyl 2-[1-[2-(2,3-dimethylanilino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54815938

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate (CID 54816661) is butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)CNC1CCCCC1.
What is the InChIKey of butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is HVMNGZIBPYFPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-2-3-11-25-17(23)12-15-18(24)19-9-10-21(15)16(22)13-20-14-7-5-4-6-8-14/h14-15,20H,2-13H2,1H3,(H,19,24).
What are the key properties of butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 353.46 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(cyclohexylamino)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54816661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).