2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide

C23H29N3O4 — CID 41215807

IUPAC2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1C
InChIInChI=1S/C23H29N3O4/c1-14(2)22(17-8-9-19-20(12-17)30-11-10-29-19)26-23(28)24-13-21(27)25-18-7-5-6-15(3)16(18)4/h5-9,12,14,22H,10-11,13H2,1-4H3,(H,25,27)(H2,24,26,28)/t22-/m0/s1
InChIKeyPBMFTDXFKJVOMV-QFIPXVFZSA-N
MW411.50 g/mol
LogP3.71
Rot. Bonds6

About 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide

2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 41215807) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
PubChem CID41215807
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CNC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1C
InChIInChI=1S/C23H29N3O4/c1-14(2)22(17-8-9-19-20(12-17)30-11-10-29-19)26-23(28)24-13-21(27)25-18-7-5-6-15(3)16(18)4/h5-9,12,14,22H,10-11,13H2,1-4H3,(H,25,27)(H2,24,26,28)/t22-/m0/s1
InChIKeyPBMFTDXFKJVOMV-QFIPXVFZSA-N
XLogP3.71
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3-methylbenzamide
CID 9257915
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354
N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 40716125
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea
CID 38163439
2-chloro-N-[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]benzamide
CID 9258056
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide (CID 41215807) is 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CNC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c1C.
What is the InChIKey of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is PBMFTDXFKJVOMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-14(2)22(17-8-9-19-20(12-17)30-11-10-29-19)26-23(28)24-13-21(27)25-18-7-5-6-15(3)16(18)4/h5-9,12,14,22H,10-11,13H2,1-4H3,(H,25,27)(H2,24,26,28)/t22-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide?
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 411.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 41215807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).