(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide

C20H23N3O4 — CID 8891084

IUPAC(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-13(15-8-9-16-17(12-15)27-11-10-26-16)22-18(14-6-4-3-5-7-14)19(24)23-20(25)21-2/h3-9,12-13,18,22H,10-11H2,1-2H3,(H2,21,23,24,25)/t13-,18+/m1/s1
InChIKeyRQJHGDPCEYVJRH-ACJLOTCBSA-N
MW369.42 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide

(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide (PubChem CID 8891084) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
PubChem CID8891084
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
SMILESCNC(=O)NC(=O)[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H23N3O4/c1-13(15-8-9-16-17(12-15)27-11-10-26-16)22-18(14-6-4-3-5-7-14)19(24)23-20(25)21-2/h3-9,12-13,18,22H,10-11H2,1-2H3,(H2,21,23,24,25)/t13-,18+/m1/s1
InChIKeyRQJHGDPCEYVJRH-ACJLOTCBSA-N
XLogP2.31
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(methylcarbamoyl)-2-phenylacetamide
CID 7509426
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 17449108
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
(2S)-2-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7590367
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 9117038
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
(2R)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 8755514
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-ethylsulfanylphenyl)urea
CID 94156065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide (CID 8891084) is (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide is CNC(=O)NC(=O)[C@@H](N[C@H](C)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide?
The InChIKey is RQJHGDPCEYVJRH-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(15-8-9-16-17(12-15)27-11-10-26-16)22-18(14-6-4-3-5-7-14)19(24)23-20(25)21-2/h3-9,12-13,18,22H,10-11H2,1-2H3,(H2,21,23,24,25)/t13-,18+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide?
(2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide has a molecular weight of 369.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-N-(methylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 8891084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).