(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide

C18H19N3O4 — CID 8513987

IUPAC(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](NC[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H19N3O4/c19-18(23)21-17(22)16(12-6-2-1-3-7-12)20-10-13-11-24-14-8-4-5-9-15(14)25-13/h1-9,13,16,20H,10-11H2,(H3,19,21,22,23)/t13-,16+/m1/s1
InChIKeyFWNSWPHUDUDZKV-CJNGLKHVSA-N
MW341.37 g/mol
LogP1.35
Rot. Bonds5

About (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide

(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide (PubChem CID 8513987) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide
PubChem CID8513987
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide
SMILESNC(=O)NC(=O)[C@@H](NC[C@@H]1COc2ccccc2O1)c1ccccc1
InChIInChI=1S/C18H19N3O4/c19-18(23)21-17(22)16(12-6-2-1-3-7-12)20-10-13-11-24-14-8-4-5-9-15(14)25-13/h1-9,13,16,20H,10-11H2,(H3,19,21,22,23)/t13-,16+/m1/s1
InChIKeyFWNSWPHUDUDZKV-CJNGLKHVSA-N
XLogP1.35
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide with MolForge

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Related Compounds

(2S)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 2468553
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(ethylcarbamoyl)propanamide
CID 2397451
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanediamide;hydrochloride
CID 119955876
2-benzhydryloxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55359889
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
CID 43204652
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 43204657
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide (CID 8513987) is (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide is NC(=O)NC(=O)[C@@H](NC[C@@H]1COc2ccccc2O1)c1ccccc1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide?
The InChIKey is FWNSWPHUDUDZKV-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-18(23)21-17(22)16(12-6-2-1-3-7-12)20-10-13-11-24-14-8-4-5-9-15(14)25-13/h1-9,13,16,20H,10-11H2,(H3,19,21,22,23)/t13-,16+/m1/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide?
(2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide has a molecular weight of 341.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-phenylacetamide is sourced from PubChem (CID 8513987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).