2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide

C21H26ClN2O3+ — CID 9149088

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
SMILESCc1cc(OCC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-16-13-18(7-8-19(16)22)27-15-21(25)23-20(17-5-3-2-4-6-17)14-24-9-11-26-12-10-24/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyYGBQRADXTFMEAX-HXUWFJFHSA-O
MW389.90 g/mol
LogP1.80
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide (PubChem CID 9149088) has the molecular formula C21H26ClN2O3+ and a molecular weight of 389.90 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
PubChem CID9149088
Molecular FormulaC21H26ClN2O3+
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
SMILESCc1cc(OCC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O3/c1-16-13-18(7-8-19(16)22)27-15-21(25)23-20(17-5-3-2-4-6-17)14-24-9-11-26-12-10-24/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1
InChIKeyYGBQRADXTFMEAX-HXUWFJFHSA-O
XLogP1.80
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9148638
2-(2-chlorophenoxy)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9148972
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9144552
2-(4-chloro-3-methylphenoxy)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43915739
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 51492437
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519166
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7519168
2-(3,4-dimethylphenoxy)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9148831
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7794652
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)propyl]acetamide
CID 17328371

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide (CID 9149088) is 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide is Cc1cc(OCC(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide?
The InChIKey is YGBQRADXTFMEAX-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25ClN2O3/c1-16-13-18(7-8-19(16)22)27-15-21(25)23-20(17-5-3-2-4-6-17)14-24-9-11-26-12-10-24/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,25)/p+1/t20-/m1/s1.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide has a molecular weight of 389.90 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide is sourced from PubChem (CID 9149088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).