(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide

C19H30N3O2+ — CID 9034770

IUPAC(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C)CC1
InChIInChI=1S/C19H29N3O2/c1-13-8-10-22(11-9-13)16(4)19(24)20-12-17(23)21-18-14(2)6-5-7-15(18)3/h5-7,13,16H,8-12H2,1-4H3,(H,20,24)(H,21,23)/p+1/t16-/m1/s1
InChIKeyRYPYNFZPZYYTNA-MRXNPFEDSA-O
MW332.47 g/mol
LogP1.06
Rot. Bonds5

About (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide (PubChem CID 9034770) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
PubChem CID9034770
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C)CC1
InChIInChI=1S/C19H29N3O2/c1-13-8-10-22(11-9-13)16(4)19(24)20-12-17(23)21-18-14(2)6-5-7-15(18)3/h5-7,13,16H,8-12H2,1-4H3,(H,20,24)(H,21,23)/p+1/t16-/m1/s1
InChIKeyRYPYNFZPZYYTNA-MRXNPFEDSA-O
XLogP1.06
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-piperidin-1-ium-1-ylpropanamide
CID 9032781
(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032997
2-(4-methylpiperidin-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2655039
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 25466162
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S,2S)-2-methylcyclohexyl]amino]propanamide
CID 11924348
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 27633039
N-(2,6-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929985
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide (CID 9034770) is (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)[NH+]1CCC(C)CC1.
What is the InChIKey of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
The InChIKey is RYPYNFZPZYYTNA-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-13-8-10-22(11-9-13)16(4)19(24)20-12-17(23)21-18-14(2)6-5-7-15(18)3/h5-7,13,16H,8-12H2,1-4H3,(H,20,24)(H,21,23)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide?
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide has a molecular weight of 332.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9034770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).