N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide

C16H22ClNO3 — CID 110004493

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide
SMILESCC1CC(C(=O)NC(CO)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C16H22ClNO3/c1-10-7-13(8-11(2)21-10)16(20)18-15(9-19)12-3-5-14(17)6-4-12/h3-6,10-11,13,15,19H,7-9H2,1-2H3,(H,18,20)
InChIKeyMQKRLHVZBODCLL-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.69
Rot. Bonds4

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide (PubChem CID 110004493) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide
PubChem CID110004493
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide
SMILESCC1CC(C(=O)NC(CO)c2ccc(Cl)cc2)CC(C)O1
InChIInChI=1S/C16H22ClNO3/c1-10-7-13(8-11(2)21-10)16(20)18-15(9-19)12-3-5-14(17)6-4-12/h3-6,10-11,13,15,19H,7-9H2,1-2H3,(H,18,20)
InChIKeyMQKRLHVZBODCLL-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 110004375
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004495
2-[1-(4-chlorophenyl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974662
9-amino-N-[1-(4-chlorophenyl)propyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120984546
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
(3R)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoate
CID 6926645
N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81355346
N-[(1S)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81354766
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-7-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110004473
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide (CID 110004493) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide is CC1CC(C(=O)NC(CO)c2ccc(Cl)cc2)CC(C)O1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide?
The InChIKey is MQKRLHVZBODCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10-7-13(8-11(2)21-10)16(20)18-15(9-19)12-3-5-14(17)6-4-12/h3-6,10-11,13,15,19H,7-9H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2,6-dimethyloxane-4-carboxamide is sourced from PubChem (CID 110004493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).