(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide

C22H28N3O2+ — CID 9267869

IUPAC(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t18-,20-/m0/s1
InChIKeyRXRROCHGBLSSAP-ICSRJNTNSA-O
MW366.49 g/mol
LogP1.76
Rot. Bonds5

About (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9267869) has the molecular formula C22H28N3O2+ and a molecular weight of 366.49 g/mol. Its IUPAC name is (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
PubChem CID9267869
Molecular FormulaC22H28N3O2+
Molecular Weight366.49 g/mol
Exact Mass366.22
IUPAC Name(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[NH+]2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t18-,20-/m0/s1
InChIKeyRXRROCHGBLSSAP-ICSRJNTNSA-O
XLogP1.76
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide (CID 9267869) is (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[NH+]2CCC[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is RXRROCHGBLSSAP-ICSRJNTNSA-O. The full InChI is InChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t18-,20-/m0/s1.
What are the key properties of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9267869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).