[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid

C28H45N3O11 — CID 24836237

IUPAC[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C24H41N3O3.2C2H2O4/c1-4-7-8-13-18-29-23-15-10-9-14-22(23)25-24(28)30-21(19-26(5-2)6-3)20-27-16-11-12-17-27;2*3-1(4)2(5)6/h9-10,14-15,21H,4-8,11-13,16-20H2,1-3H3,(H,25,28);2*(H,3,4)(H,5,6)
InChIKeyNVGGPSNNMFLNDE-UHFFFAOYSA-N
MW599.68 g/mol
LogP3.31
Rot. Bonds14

About [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid

[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid (PubChem CID 24836237) has the molecular formula C28H45N3O11 and a molecular weight of 599.68 g/mol. Its IUPAC name is [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid.

Molecular Properties

Compound Name[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
PubChem CID24836237
Molecular FormulaC28H45N3O11
Molecular Weight599.68 g/mol
Exact Mass599.31
IUPAC Name[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
SMILESCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C24H41N3O3.2C2H2O4/c1-4-7-8-13-18-29-23-15-10-9-14-22(23)25-24(28)30-21(19-26(5-2)6-3)20-27-16-11-12-17-27;2*3-1(4)2(5)6/h9-10,14-15,21H,4-8,11-13,16-20H2,1-3H3,(H,25,28);2*(H,3,4)(H,5,6)
InChIKeyNVGGPSNNMFLNDE-UHFFFAOYSA-N
XLogP3.31
TPSA203.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
[1-(diethylamino)-3-piperidin-1-ylpropan-2-yl] N-(3-pentoxyphenyl)carbamate;dihydrochloride
CID 13127177
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
CID 10619789
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224

Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid?
The IUPAC name of [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid (CID 24836237) is [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid.
What is the SMILES notation for [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid?
The canonical SMILES for [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid is CCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)CN1CCCC1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid?
The InChIKey is NVGGPSNNMFLNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O3.2C2H2O4/c1-4-7-8-13-18-29-23-15-10-9-14-22(23)25-24(28)30-21(19-26(5-2)6-3)20-27-16-11-12-17-27;2*3-1(4)2(5)6/h9-10,14-15,21H,4-8,11-13,16-20H2,1-3H3,(H,25,28);2*(H,3,4)(H,5,6).
What are the key properties of [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid?
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid has a molecular weight of 599.68 g/mol, XLogP of 3.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid is sourced from PubChem (CID 24836237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).