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

C21H35N3O4 — CID 101339704

IUPAC[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
SMILESCCCCCOc1cccc(NC(=O)O[C@@H](COC)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H35N3O4/c1-4-5-6-14-27-19-9-7-8-18(15-19)22-21(25)28-20(17-26-3)16-24-12-10-23(2)11-13-24/h7-9,15,20H,4-6,10-14,16-17H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyHGAXWYGWAWFQND-HXUWFJFHSA-N
MW393.53 g/mol
LogP3.07
Rot. Bonds11

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

[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate (PubChem CID 101339704) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate.

Molecular Properties

Compound Name[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
PubChem CID101339704
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate
SMILESCCCCCOc1cccc(NC(=O)O[C@@H](COC)CN2CCN(C)CC2)c1
InChIInChI=1S/C21H35N3O4/c1-4-5-6-14-27-19-9-7-8-18(15-19)22-21(25)28-20(17-26-3)16-24-12-10-23(2)11-13-24/h7-9,15,20H,4-6,10-14,16-17H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyHGAXWYGWAWFQND-HXUWFJFHSA-N
XLogP3.07
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.07
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-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(3-hexoxyphenyl)carbamate
CID 3072629
1,3-di(piperidin-1-yl)propan-2-yl N-(3-butoxyphenyl)carbamate
CID 3087334
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
(1-hydroxy-3-piperidin-1-ylpropan-2-yl) N-(3-butoxyphenyl)carbamate
CID 24836354
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
(2-propoxy-1-pyrrolidin-1-ylethyl) N-(3-hexoxyphenyl)carbamate
CID 101026162
3-piperidin-1-ylpropyl N-(3-nonoxyphenyl)carbamate
CID 15937470
(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
2-morpholin-4-ylethyl N-(3-nonoxyphenyl)carbamate;hydrochloride
CID 3087063
(3-hexoxyphenyl)urea
CID 102387253
4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
CID 170861981
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate?
The IUPAC name of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate (CID 101339704) is [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate.
What is the SMILES notation for [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate?
The canonical SMILES for [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate is CCCCCOc1cccc(NC(=O)O[C@@H](COC)CN2CCN(C)CC2)c1.
What is the InChIKey of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate?
The InChIKey is HGAXWYGWAWFQND-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-4-5-6-14-27-19-9-7-8-18(15-19)22-21(25)28-20(17-26-3)16-24-12-10-23(2)11-13-24/h7-9,15,20H,4-6,10-14,16-17H2,1-3H3,(H,22,25)/t20-/m1/s1.
What are the key properties of [(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate?
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(3-pentoxyphenyl)carbamate has a molecular weight of 393.53 g/mol, XLogP of 3.07, 11 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-(3-pentoxyphenyl)carbamate is sourced from PubChem (CID 101339704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).