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

C22H37N3O3 — CID 3072265

IUPAC2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OCCN1CCN(CC)CC1
InChIInChI=1S/C22H37N3O3/c1-3-5-6-7-10-18-27-21-12-9-8-11-20(21)23-22(26)28-19-17-25-15-13-24(4-2)14-16-25/h8-9,11-12H,3-7,10,13-19H2,1-2H3,(H,23,26)
InChIKeyCXJRPPGZXMKJFM-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.22
Rot. Bonds12

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

2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (PubChem CID 3072265) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
PubChem CID3072265
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccccc1NC(=O)OCCN1CCN(CC)CC1
InChIInChI=1S/C22H37N3O3/c1-3-5-6-7-10-18-27-21-12-9-8-11-20(21)23-22(26)28-19-17-25-15-13-24(4-2)14-16-25/h8-9,11-12H,3-7,10,13-19H2,1-2H3,(H,23,26)
InChIKeyCXJRPPGZXMKJFM-UHFFFAOYSA-N
XLogP4.22
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.22
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-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
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
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
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-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
N-(2-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 109017715

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate (CID 3072265) is 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is CCCCCCCOc1ccccc1NC(=O)OCCN1CCN(CC)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
The InChIKey is CXJRPPGZXMKJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-3-5-6-7-10-18-27-21-12-9-8-11-20(21)23-22(26)28-19-17-25-15-13-24(4-2)14-16-25/h8-9,11-12H,3-7,10,13-19H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate?
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate has a molecular weight of 391.56 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate is sourced from PubChem (CID 3072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).