4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide

C22H36N3O3+ — CID 9472900

IUPAC4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCC[NH+]2CCCC[C@@H]2C)C(C)C)cc1
InChIInChI=1S/C22H35N3O3/c1-16(2)20(24-21(26)18-9-11-19(28-4)12-10-18)22(27)23-13-7-15-25-14-6-5-8-17(25)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t17-,20-/m0/s1
InChIKeySDDHHYDTSDITIX-PXNSSMCTSA-O
MW390.55 g/mol
LogP1.41
Rot. Bonds9

About 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 9472900) has the molecular formula C22H36N3O3+ and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
PubChem CID9472900
Molecular FormulaC22H36N3O3+
Molecular Weight390.55 g/mol
Exact Mass390.28
IUPAC Name4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCCC[NH+]2CCCC[C@@H]2C)C(C)C)cc1
InChIInChI=1S/C22H35N3O3/c1-16(2)20(24-21(26)18-9-11-19(28-4)12-10-18)22(27)23-13-7-15-25-14-6-5-8-17(25)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t17-,20-/m0/s1
InChIKeySDDHHYDTSDITIX-PXNSSMCTSA-O
XLogP1.41
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 51221501
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
4-methoxy-N-[3-methyl-1-[2-(2-methylcyclohexyl)oxyethylamino]-1-oxobutan-2-yl]benzamide
CID 55713355
(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9472420
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55660238
4-methoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119511819
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55619465
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
N-[1-[cyclopentyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 51268308
4-methoxy-N-[3-methyl-1-oxo-1-(piperidin-3-ylmethylamino)butan-2-yl]benzamide
CID 119461802
4-methoxy-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpropylamino)butan-2-yl]benzamide;hydrochloride
CID 119392270

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide (CID 9472900) is 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)NCCC[NH+]2CCCC[C@@H]2C)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SDDHHYDTSDITIX-PXNSSMCTSA-O. The full InChI is InChI=1S/C22H35N3O3/c1-16(2)20(24-21(26)18-9-11-19(28-4)12-10-18)22(27)23-13-7-15-25-14-6-5-8-17(25)3/h9-12,16-17,20H,5-8,13-15H2,1-4H3,(H,23,27)(H,24,26)/p+1/t17-,20-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 390.55 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-3-methyl-1-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9472900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).