(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C16H24N3O4+ — CID 9305747

IUPAC(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC
InChIInChI=1S/C16H23N3O4/c1-22-13-6-5-12(8-14(13)23-2)18-15(20)10-19-7-3-4-11(9-19)16(17)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21)(H,18,20)/p+1/t11-/m1/s1
InChIKeyGRYWFWKTBYKOMZ-LLVKDONJSA-O
MW322.39 g/mol
LogP-0.58
Rot. Bonds6

About (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305747) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305747
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Name(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC
InChIInChI=1S/C16H23N3O4/c1-22-13-6-5-12(8-14(13)23-2)18-15(20)10-19-7-3-4-11(9-19)16(17)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21)(H,18,20)/p+1/t11-/m1/s1
InChIKeyGRYWFWKTBYKOMZ-LLVKDONJSA-O
XLogP-0.58
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305809
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(3R)-1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306036
(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8546331
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305747) is (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is COc1ccc(NC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is GRYWFWKTBYKOMZ-LLVKDONJSA-O. The full InChI is InChI=1S/C16H23N3O4/c1-22-13-6-5-12(8-14(13)23-2)18-15(20)10-19-7-3-4-11(9-19)16(17)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,17,21)(H,18,20)/p+1/t11-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 322.39 g/mol, XLogP of -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).