(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide

C18H19N3O4 — CID 7509426

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-19-18(23)21-17(22)16(12-5-3-2-4-6-12)20-13-7-8-14-15(11-13)25-10-9-24-14/h2-8,11,16,20H,9-10H2,1H3,(H2,19,21,22,23)/t16-/m1/s1
InChIKeyITSNRCNMFBHHSM-MRXNPFEDSA-N
MW341.37 g/mol
LogP2.07
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 7509426) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID7509426
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@H](Nc1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H19N3O4/c1-19-18(23)21-17(22)16(12-5-3-2-4-6-12)20-13-7-8-14-15(11-13)25-10-9-24-14/h2-8,11,16,20H,9-10H2,1H3,(H2,19,21,22,23)/t16-/m1/s1
InChIKeyITSNRCNMFBHHSM-MRXNPFEDSA-N
XLogP2.07
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 8891084
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-phenylacetamide
CID 78807692
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 8934021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 2565303
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
(2R)-2-[4-(1-adamantyl)anilino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7928876
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 40791076
(2S)-2-[4-methoxy-3-(4-methoxyphenyl)anilino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 40690071
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 60990813
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2471699

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide (CID 7509426) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@H](Nc1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is ITSNRCNMFBHHSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-19-18(23)21-17(22)16(12-5-3-2-4-6-12)20-13-7-8-14-15(11-13)25-10-9-24-14/h2-8,11,16,20H,9-10H2,1H3,(H2,19,21,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 341.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 7509426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).