[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate

C21H36N2O4 — CID 10619789

IUPAC[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
SMILESCCCCOCC(CN(CC)CC)OC(=O)Nc1ccccc1OCCC
InChIInChI=1S/C21H36N2O4/c1-5-9-15-25-17-18(16-23(7-3)8-4)27-21(24)22-19-12-10-11-13-20(19)26-14-6-2/h10-13,18H,5-9,14-17H2,1-4H3,(H,22,24)
InChIKeyMYDWLUGBDOZCNU-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.55
Rot. Bonds14

About [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate

[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate (PubChem CID 10619789) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate.

Molecular Properties

Compound Name[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
PubChem CID10619789
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate
SMILESCCCCOCC(CN(CC)CC)OC(=O)Nc1ccccc1OCCC
InChIInChI=1S/C21H36N2O4/c1-5-9-15-25-17-18(16-23(7-3)8-4)27-21(24)22-19-12-10-11-13-20(19)26-14-6-2/h10-13,18H,5-9,14-17H2,1-4H3,(H,22,24)
InChIKeyMYDWLUGBDOZCNU-UHFFFAOYSA-N
XLogP4.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.55
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

[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
CID 24836225
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-pentoxyphenyl)carbamate
CID 13127159
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
methyl N-(2-propoxyphenyl)carbamate
CID 19872099
[1-(2-ethoxyethoxy)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-butoxyphenyl)carbamate;oxalic acid
CID 24836159
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-butoxyphenyl)propanamide
CID 15943029
N-[2-[2-(diethylamino)ethoxy]phenyl]pentanamide
CID 71898997
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate?
The IUPAC name of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate (CID 10619789) is [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate.
What is the SMILES notation for [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate?
The canonical SMILES for [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate is CCCCOCC(CN(CC)CC)OC(=O)Nc1ccccc1OCCC.
What is the InChIKey of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate?
The InChIKey is MYDWLUGBDOZCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-5-9-15-25-17-18(16-23(7-3)8-4)27-21(24)22-19-12-10-11-13-20(19)26-14-6-2/h10-13,18H,5-9,14-17H2,1-4H3,(H,22,24).
What are the key properties of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate?
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate has a molecular weight of 380.53 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-propoxyphenyl)carbamate is sourced from PubChem (CID 10619789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).