(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride

C20H35ClN2O4 — CID 21124995

IUPAC(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)O.Cl.OCCN1CCCC1
InChIInChI=1S/C14H21NO3.C6H13NO.ClH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;8-6-5-7-3-1-2-4-7;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);8H,1-6H2;1H
InChIKeyAUBXFRIGELGJJZ-UHFFFAOYSA-N
MW402.96 g/mol
LogP4.62
Rot. Bonds10

About (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride

(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride (PubChem CID 21124995) has the molecular formula C20H35ClN2O4 and a molecular weight of 402.96 g/mol. Its IUPAC name is (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
PubChem CID21124995
Molecular FormulaC20H35ClN2O4
Molecular Weight402.96 g/mol
Exact Mass402.23
IUPAC Name(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
SMILESCCCCCCCOc1ccccc1NC(=O)O.Cl.OCCN1CCCC1
InChIInChI=1S/C14H21NO3.C6H13NO.ClH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;8-6-5-7-3-1-2-4-7;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);8H,1-6H2;1H
InChIKeyAUBXFRIGELGJJZ-UHFFFAOYSA-N
XLogP4.62
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
1,3-di(piperidin-1-yl)propan-2-yl N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 3087312
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
2-(4-methylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 24836479
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
oxalic acid;(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-hexoxyphenyl)carbamate
CID 3072620
[1-(azepan-1-yl)-3-(diethylamino)propan-2-yl] N-(2-hexoxyphenyl)carbamate;dihydrochloride
CID 13127162
(2-ethoxy-1-pyrrolidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026136
[1-(diethylamino)-3-pyrrolidin-1-ylpropan-2-yl] N-(2-hexoxyphenyl)carbamate;oxalic acid
CID 24836237
(2-methoxy-1-piperidin-1-ylethyl) N-(2-heptoxyphenyl)carbamate
CID 101026116
[(2R)-1-methoxy-3-(4-methylpiperazin-1-yl)propan-2-yl] N-(2-hexoxyphenyl)carbamate
CID 101339698

Frequently Asked Questions

What is the IUPAC name of (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride?
The IUPAC name of (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride (CID 21124995) is (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride?
The canonical SMILES for (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride is CCCCCCCOc1ccccc1NC(=O)O.Cl.OCCN1CCCC1.
What is the InChIKey of (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride?
The InChIKey is AUBXFRIGELGJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C6H13NO.ClH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;8-6-5-7-3-1-2-4-7;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);8H,1-6H2;1H.
What are the key properties of (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride?
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride has a molecular weight of 402.96 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride is sourced from PubChem (CID 21124995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).