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

C18H28N3O4+ — CID 9305809

IUPAC(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-24-15-6-5-13(10-16(15)25-2)7-8-20-17(22)12-21-9-3-4-14(11-21)18(19)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,23)(H,20,22)/p+1/t14-/m1/s1
InChIKeyKZZPEDYDOSEUFX-CQSZACIVSA-O
MW350.44 g/mol
LogP-0.86
Rot. Bonds8

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

(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305809) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305809
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC
InChIInChI=1S/C18H27N3O4/c1-24-15-6-5-13(10-16(15)25-2)7-8-20-17(22)12-21-9-3-4-14(11-21)18(19)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,23)(H,20,22)/p+1/t14-/m1/s1
InChIKeyKZZPEDYDOSEUFX-CQSZACIVSA-O
XLogP-0.86
TPSA95.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8546331
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 5064395
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
(3R)-1-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306036
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110648738
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxocyclohexyl)acetamide
CID 101465774
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9223601
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
2-(cyclopropylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112994029

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305809) is (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is COc1ccc(CCNC(=O)C[NH+]2CCC[C@@H](C(N)=O)C2)cc1OC.
What is the InChIKey of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is KZZPEDYDOSEUFX-CQSZACIVSA-O. The full InChI is InChI=1S/C18H27N3O4/c1-24-15-6-5-13(10-16(15)25-2)7-8-20-17(22)12-21-9-3-4-14(11-21)18(19)23/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,23)(H,20,22)/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 350.44 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).