methyl 4-pentadecan-8-ylpiperazine-1-carboxylate

C21H42N2O2 — CID 170347075

IUPACmethyl 4-pentadecan-8-ylpiperazine-1-carboxylate
SMILESCCCCCCCC(CCCCCCC)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C21H42N2O2/c1-4-6-8-10-12-14-20(15-13-11-9-7-5-2)22-16-18-23(19-17-22)21(24)25-3/h20H,4-19H2,1-3H3
InChIKeyYMHUSQLNUNIZQU-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.46
Rot. Bonds13

About methyl 4-pentadecan-8-ylpiperazine-1-carboxylate

methyl 4-pentadecan-8-ylpiperazine-1-carboxylate (PubChem CID 170347075) has the molecular formula C21H42N2O2 and a molecular weight of 354.58 g/mol. Its IUPAC name is methyl 4-pentadecan-8-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-pentadecan-8-ylpiperazine-1-carboxylate
PubChem CID170347075
Molecular FormulaC21H42N2O2
Molecular Weight354.58 g/mol
Exact Mass354.32
IUPAC Namemethyl 4-pentadecan-8-ylpiperazine-1-carboxylate
SMILESCCCCCCCC(CCCCCCC)N1CCN(C(=O)OC)CC1
InChIInChI=1S/C21H42N2O2/c1-4-6-8-10-12-14-20(15-13-11-9-7-5-2)22-16-18-23(19-17-22)21(24)25-3/h20H,4-19H2,1-3H3
InChIKeyYMHUSQLNUNIZQU-UHFFFAOYSA-N
XLogP5.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octadecan-4-ylaziridine
CID 87223215
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
1-methylsulfonyl-4-pentadecan-8-ylpiperazine
CID 139365186
1-hexadecan-5-ylpiperidine
CID 175488405
1-undecan-5-ylpiperidine
CID 174506253
6-(4-dodecan-6-ylpiperazin-1-yl)hexyl nonyl hydrogen phosphate
CID 176554769
3-pyrrolidin-1-yldecanoic acid
CID 64526772
methyl 4-[(2S)-2-aminopentanoyl]piperazine-1-carboxylate
CID 93469912
4-hexadecan-8-ylmorpholine
CID 126489366
4-pentadecan-8-ylthiomorpholine
CID 134320979
1-decan-4-ylpiperidine
CID 142178259
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509

Frequently Asked Questions

What is the IUPAC name of methyl 4-pentadecan-8-ylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-pentadecan-8-ylpiperazine-1-carboxylate (CID 170347075) is methyl 4-pentadecan-8-ylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-pentadecan-8-ylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-pentadecan-8-ylpiperazine-1-carboxylate is CCCCCCCC(CCCCCCC)N1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-pentadecan-8-ylpiperazine-1-carboxylate?
The InChIKey is YMHUSQLNUNIZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O2/c1-4-6-8-10-12-14-20(15-13-11-9-7-5-2)22-16-18-23(19-17-22)21(24)25-3/h20H,4-19H2,1-3H3.
What are the key properties of methyl 4-pentadecan-8-ylpiperazine-1-carboxylate?
methyl 4-pentadecan-8-ylpiperazine-1-carboxylate has a molecular weight of 354.58 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pentadecan-8-ylpiperazine-1-carboxylate is sourced from PubChem (CID 170347075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).