[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride

C25H45ClN2O4 — CID 24836225

IUPAC[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)OC(COCCCC)CN(CC)CC.Cl
InChIInChI=1S/C25H44N2O4.ClH/c1-5-9-11-12-15-19-30-24-17-14-13-16-23(24)26-25(28)31-22(20-27(7-3)8-4)21-29-18-10-6-2;/h13-14,16-17,22H,5-12,15,18-21H2,1-4H3,(H,26,28);1H
InChIKeyWPSDEVHCQNFCOF-UHFFFAOYSA-N
MW473.10 g/mol
LogP6.53
Rot. Bonds18

About [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride

[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride (PubChem CID 24836225) has the molecular formula C25H45ClN2O4 and a molecular weight of 473.10 g/mol. Its IUPAC name is [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
PubChem CID24836225
Molecular FormulaC25H45ClN2O4
Molecular Weight473.10 g/mol
Exact Mass472.31
IUPAC Name[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)OC(COCCCC)CN(CC)CC.Cl
InChIInChI=1S/C25H44N2O4.ClH/c1-5-9-11-12-15-19-30-24-17-14-13-16-23(24)26-25(28)31-22(20-27(7-3)8-4)21-29-18-10-6-2;/h13-14,16-17,22H,5-12,15,18-21H2,1-4H3,(H,26,28);1H
InChIKeyWPSDEVHCQNFCOF-UHFFFAOYSA-N
XLogP6.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.10
LogP ≤ 56.53
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-propoxyphenyl)carbamate
CID 10619789
[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
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
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-(2-hexoxyphenyl)carbamate
CID 101339698
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
[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

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The IUPAC name of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride (CID 24836225) is [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride.
What is the SMILES notation for [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The canonical SMILES for [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride is CCCCCCCOc1ccccc1NC(=O)OC(COCCCC)CN(CC)CC.Cl.
What is the InChIKey of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
The InChIKey is WPSDEVHCQNFCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O4.ClH/c1-5-9-11-12-15-19-30-24-17-14-13-16-23(24)26-25(28)31-22(20-27(7-3)8-4)21-29-18-10-6-2;/h13-14,16-17,22H,5-12,15,18-21H2,1-4H3,(H,26,28);1H.
What are the key properties of [1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride?
[1-butoxy-3-(diethylamino)propan-2-yl] N-(2-heptoxyphenyl)carbamate;hydrochloride has a molecular weight of 473.10 g/mol, XLogP of 6.53, 18 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-heptoxyphenyl)carbamate;hydrochloride is sourced from PubChem (CID 24836225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).