(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide

C16H23Cl2N2O3+ — CID 7160349

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCC[NH+]1CCOCC1
InChIInChI=1S/C16H22Cl2N2O3/c1-12(23-15-4-3-13(17)11-14(15)18)16(21)19-5-2-6-20-7-9-22-10-8-20/h3-4,11-12H,2,5-10H2,1H3,(H,19,21)/p+1/t12-/m0/s1
InChIKeyBGGXVHQPLRQNGN-LBPRGKRZSA-O
MW362.28 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide (PubChem CID 7160349) has the molecular formula C16H23Cl2N2O3+ and a molecular weight of 362.28 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
PubChem CID7160349
Molecular FormulaC16H23Cl2N2O3+
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCC[NH+]1CCOCC1
InChIInChI=1S/C16H22Cl2N2O3/c1-12(23-15-4-3-13(17)11-14(15)18)16(21)19-5-2-6-20-7-9-22-10-8-20/h3-4,11-12H,2,5-10H2,1H3,(H,19,21)/p+1/t12-/m0/s1
InChIKeyBGGXVHQPLRQNGN-LBPRGKRZSA-O
XLogP1.18
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-hydroxypropyl]propanamide
CID 39950205
N-[2-(benzenesulfonyl)ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 55734024
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-methylbutyl]propanamide
CID 2291416
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
2-(2,4-dichlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 3120270
(2R)-2-(2,4-dichlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2164093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide (CID 7160349) is (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCCC[NH+]1CCOCC1.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
The InChIKey is BGGXVHQPLRQNGN-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H22Cl2N2O3/c1-12(23-15-4-3-13(17)11-14(15)18)16(21)19-5-2-6-20-7-9-22-10-8-20/h3-4,11-12H,2,5-10H2,1H3,(H,19,21)/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide has a molecular weight of 362.28 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-(3-morpholin-4-ium-4-ylpropyl)propanamide is sourced from PubChem (CID 7160349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).