3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide

C22H27N3O3 — CID 72891521

IUPAC3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccccc1NC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-25(2)21(26)12-11-17-8-4-6-10-19(17)24-22(27)23-15-20-18-9-5-3-7-16(18)13-14-28-20/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyPSIITTWBDPYEPT-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.14
Rot. Bonds6

About 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide

3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide (PubChem CID 72891521) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide
PubChem CID72891521
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccccc1NC(=O)NCC1OCCc2ccccc21
InChIInChI=1S/C22H27N3O3/c1-25(2)21(26)12-11-17-8-4-6-10-19(17)24-22(27)23-15-20-18-9-5-3-7-16(18)13-14-28-20/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyPSIITTWBDPYEPT-UHFFFAOYSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide (CID 72891521) is 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccccc1NC(=O)NCC1OCCc2ccccc21.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide?
The InChIKey is PSIITTWBDPYEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-25(2)21(26)12-11-17-8-4-6-10-19(17)24-22(27)23-15-20-18-9-5-3-7-16(18)13-14-28-20/h3-10,20H,11-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide?
3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide has a molecular weight of 381.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 72891521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).