3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid

C16H22N2O3 — CID 77073085

IUPAC3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NCC(C)N(C)C
InChIInChI=1S/C16H22N2O3/c1-11(18(3)4)10-17-16(21)14-7-5-6-13(12(14)2)8-9-15(19)20/h5-9,11H,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZNRVOJQDOPAUON-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.77
Rot. Bonds6

About 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid

3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 77073085) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID77073085
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NCC(C)N(C)C
InChIInChI=1S/C16H22N2O3/c1-11(18(3)4)10-17-16(21)14-7-5-6-13(12(14)2)8-9-15(19)20/h5-9,11H,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyZNRVOJQDOPAUON-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
N-[2-(dimethylamino)propyl]-2-iodo-3-methylbenzamide
CID 51081725
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
2-bromo-N-[2-(dimethylamino)propyl]benzamide
CID 60748459
N-[2-(dimethylamino)propyl]-2-hydrazinylbenzamide
CID 62248398
3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073019
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid (CID 77073085) is 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)NCC(C)N(C)C.
What is the InChIKey of 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is ZNRVOJQDOPAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(18(3)4)10-17-16(21)14-7-5-6-13(12(14)2)8-9-15(19)20/h5-9,11H,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid?
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77073085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).