[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate

C22H37N3O4 — CID 101339698

IUPAC[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)O[C@@H](COC)CN1CCN(C)CC1
InChIInChI=1S/C22H37N3O4/c1-4-5-6-9-16-28-21-11-8-7-10-20(21)23-22(26)29-19(18-27-3)17-25-14-12-24(2)13-15-25/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3,(H,23,26)/t19-/m1/s1
InChIKeyABOOPDLYOXXSPD-LJQANCHMSA-N
MW407.56 g/mol
LogP3.46
Rot. Bonds12

About [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate

[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate (PubChem CID 101339698) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
PubChem CID101339698
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
SMILESCCCCCCOc1ccccc1NC(=O)O[C@@H](COC)CN1CCN(C)CC1
InChIInChI=1S/C22H37N3O4/c1-4-5-6-9-16-28-21-11-8-7-10-20(21)23-22(26)29-19(18-27-3)17-25-14-12-24(2)13-15-25/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3,(H,23,26)/t19-/m1/s1
InChIKeyABOOPDLYOXXSPD-LJQANCHMSA-N
XLogP3.46
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
CID 101339704
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
[2-methoxy-1-(4-methylpiperazin-1-yl)ethyl] N-(2-propoxyphenyl)carbamate
CID 101026122

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate?
The IUPAC name of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate (CID 101339698) is [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate?
The canonical SMILES for [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate is CCCCCCOc1ccccc1NC(=O)O[C@@H](COC)CN1CCN(C)CC1.
What is the InChIKey of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate?
The InChIKey is ABOOPDLYOXXSPD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-4-5-6-9-16-28-21-11-8-7-10-20(21)23-22(26)29-19(18-27-3)17-25-14-12-24(2)13-15-25/h7-8,10-11,19H,4-6,9,12-18H2,1-3H3,(H,23,26)/t19-/m1/s1.
What are the key properties of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate?
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate has a molecular weight of 407.56 g/mol, XLogP of 3.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate is sourced from PubChem (CID 101339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).