(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride

C25H36ClN3O5 — CID 24836601

IUPAC(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride
SMILESCc1cc(C)c(NC(=O)OCC(O)CN2CCCCC2)c(C)c1.Cl.O=C(O)Nc1ccccc1
InChIInChI=1S/C18H28N2O3.C7H7NO2.ClH/c1-13-9-14(2)17(15(3)10-13)19-18(22)23-12-16(21)11-20-7-5-4-6-8-20;9-7(10)8-6-4-2-1-3-5-6;/h9-10,16,21H,4-8,11-12H2,1-3H3,(H,19,22);1-5,8H,(H,9,10);1H
InChIKeyXCJJUMLBVUUEND-UHFFFAOYSA-N
MW494.03 g/mol
LogP5.21
Rot. Bonds6

About (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride

(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride (PubChem CID 24836601) has the molecular formula C25H36ClN3O5 and a molecular weight of 494.03 g/mol. Its IUPAC name is (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride
PubChem CID24836601
Molecular FormulaC25H36ClN3O5
Molecular Weight494.03 g/mol
Exact Mass493.23
IUPAC Name(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride
SMILESCc1cc(C)c(NC(=O)OCC(O)CN2CCCCC2)c(C)c1.Cl.O=C(O)Nc1ccccc1
InChIInChI=1S/C18H28N2O3.C7H7NO2.ClH/c1-13-9-14(2)17(15(3)10-13)19-18(22)23-12-16(21)11-20-7-5-4-6-8-20;9-7(10)8-6-4-2-1-3-5-6;/h9-10,16,21H,4-8,11-12H2,1-3H3,(H,19,22);1-5,8H,(H,9,10);1H
InChIKeyXCJJUMLBVUUEND-UHFFFAOYSA-N
XLogP5.21
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-3-piperidin-1-ylpropyl) N-(3-butoxyphenyl)carbamate;hydrochloride
CID 24836360
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
(3R)-1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-N-phenylpiperidine-3-carboxamide
CID 100841093
1-(2,4-dimethylphenoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2770287
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
1-(2-phenylpropoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2988766
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
1-morpholin-4-yl-3-(2,4,6-trimethylphenoxy)propan-2-ol;hydrochloride
CID 11971912
5-(2-hydroxy-3-piperidin-1-ylpropoxy)-N,1-diphenyltriazole-4-carboxamide
CID 4605472
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride?
The IUPAC name of (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride (CID 24836601) is (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride.
What is the SMILES notation for (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride?
The canonical SMILES for (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride is Cc1cc(C)c(NC(=O)OCC(O)CN2CCCCC2)c(C)c1.Cl.O=C(O)Nc1ccccc1.
What is the InChIKey of (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride?
The InChIKey is XCJJUMLBVUUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C7H7NO2.ClH/c1-13-9-14(2)17(15(3)10-13)19-18(22)23-12-16(21)11-20-7-5-4-6-8-20;9-7(10)8-6-4-2-1-3-5-6;/h9-10,16,21H,4-8,11-12H2,1-3H3,(H,19,22);1-5,8H,(H,9,10);1H.
What are the key properties of (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride?
(2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride has a molecular weight of 494.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-piperidin-1-ylpropyl) N-(2,4,6-trimethylphenyl)carbamate;phenylcarbamic acid;hydrochloride is sourced from PubChem (CID 24836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).