2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

C24H32N3O4+ — CID 8781757

IUPAC2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H31N3O4/c1-18-7-5-8-20(17-18)31-19(2)23(28)26-22-10-4-3-9-21(22)24(29)25-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17,19H,6,11-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/t19-/m1/s1
InChIKeyKVXIQGSLFUYRRP-LJQANCHMSA-O
MW426.54 g/mol
LogP1.44
Rot. Bonds9

About 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide

2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (PubChem CID 8781757) has the molecular formula C24H32N3O4+ and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
PubChem CID8781757
Molecular FormulaC24H32N3O4+
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
SMILESCc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCOCC2)c1
InChIInChI=1S/C24H31N3O4/c1-18-7-5-8-20(17-18)31-19(2)23(28)26-22-10-4-3-9-21(22)24(29)25-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17,19H,6,11-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/t19-/m1/s1
InChIKeyKVXIQGSLFUYRRP-LJQANCHMSA-O
XLogP1.44
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.44
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylphenoxy)propanoylamino]benzamide
CID 21367574
N-[(2S)-butan-2-yl]-2-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzamide
CID 26074772
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
N-[2-(3-morpholin-4-ium-4-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 7258640
N-[2-(3-morpholin-4-ium-4-ylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8781761
2-chloro-N-[2-[2-(3-methylphenoxy)propanoylamino]ethyl]benzamide
CID 55659323
2-[2-(3-chlorophenoxy)propanoylamino]-N-propylbenzamide
CID 42906301
N-(2-methoxyethyl)-2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzamide
CID 9173265
(2S)-N-(2-fluorophenyl)-2-(3-methylphenoxy)propanamide
CID 2710252
2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 43908435
N-(2-aminoethyl)-2-[2-(3-tert-butylphenoxy)propanoylamino]benzamide
CID 120604154
2-(2-phenoxypropanoylamino)-N-(2-phenylethyl)benzamide
CID 4939967

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The IUPAC name of 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide (CID 8781757) is 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide.
What is the SMILES notation for 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The canonical SMILES for 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is Cc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCC[NH+]2CCOCC2)c1.
What is the InChIKey of 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
The InChIKey is KVXIQGSLFUYRRP-LJQANCHMSA-O. The full InChI is InChI=1S/C24H31N3O4/c1-18-7-5-8-20(17-18)31-19(2)23(28)26-22-10-4-3-9-21(22)24(29)25-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17,19H,6,11-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/t19-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide?
2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide has a molecular weight of 426.54 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]-N-(3-morpholin-4-ium-4-ylpropyl)benzamide is sourced from PubChem (CID 8781757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).