(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide

C21H25N3O4 — CID 51935662

IUPAC(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1[C@@H](CC(=O)N(C)Cc1ccc2c(c1)OCCO2)NC(N)=O
InChIInChI=1S/C21H25N3O4/c1-14-5-3-4-6-16(14)17(23-21(22)26)12-20(25)24(2)13-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11,17H,9-10,12-13H2,1-2H3,(H3,22,23,26)/t17-/m1/s1
InChIKeyMFNHQOAOPVTECN-QGZVFWFLSA-N
MW383.45 g/mol
LogP2.52
Rot. Bonds6

About (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide

(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide (PubChem CID 51935662) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide
PubChem CID51935662
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1[C@@H](CC(=O)N(C)Cc1ccc2c(c1)OCCO2)NC(N)=O
InChIInChI=1S/C21H25N3O4/c1-14-5-3-4-6-16(14)17(23-21(22)26)12-20(25)24(2)13-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11,17H,9-10,12-13H2,1-2H3,(H3,22,23,26)/t17-/m1/s1
InChIKeyMFNHQOAOPVTECN-QGZVFWFLSA-N
XLogP2.52
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
3-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpentanamide
CID 81070909
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31846058
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 8553314
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596216
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
3-(carbamoylamino)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 86980661
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 17414825
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The IUPAC name of (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide (CID 51935662) is (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide is Cc1ccccc1[C@@H](CC(=O)N(C)Cc1ccc2c(c1)OCCO2)NC(N)=O.
What is the InChIKey of (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The InChIKey is MFNHQOAOPVTECN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-5-3-4-6-16(14)17(23-21(22)26)12-20(25)24(2)13-15-7-8-18-19(11-15)28-10-9-27-18/h3-8,11,17H,9-10,12-13H2,1-2H3,(H3,22,23,26)/t17-/m1/s1.
What are the key properties of (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide?
(3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide has a molecular weight of 383.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 51935662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).