2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate

C21H35N3O3 — CID 24836479

IUPAC2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C21H35N3O3/c1-3-4-5-6-9-17-26-20-11-8-7-10-19(20)22-21(25)27-18-16-24-14-12-23(2)13-15-24/h7-8,10-11H,3-6,9,12-18H2,1-2H3,(H,22,25)
InChIKeyOWNMGHFEIJDLLG-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.83
Rot. Bonds11

About 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate

2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (PubChem CID 24836479) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
PubChem CID24836479
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OCCN1CCN(C)CC1
InChIInChI=1S/C21H35N3O3/c1-3-4-5-6-9-17-26-20-11-8-7-10-19(20)22-21(25)27-18-16-24-14-12-23(2)13-15-24/h7-8,10-11H,3-6,9,12-18H2,1-2H3,(H,22,25)
InChIKeyOWNMGHFEIJDLLG-UHFFFAOYSA-N
XLogP3.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-[4-[3-(hexanoylamino)phenyl]piperazin-1-yl]ethyl N-(2-ethoxyphenyl)carbamate
CID 10073988
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
1-[2-(2-butoxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996491
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (CID 24836479) is 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is CCCCCCCOc1ccccc1NC(=O)OCCN1CCN(C)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The InChIKey is OWNMGHFEIJDLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-3-4-5-6-9-17-26-20-11-8-7-10-19(20)22-21(25)27-18-16-24-14-12-23(2)13-15-24/h7-8,10-11H,3-6,9,12-18H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 24836479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).