(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid

C16H22N2O3 — CID 82940753

IUPAC(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)NC(C)CN(C)C
InChIInChI=1S/C16H22N2O3/c1-11-5-6-13(7-8-15(19)20)9-14(11)16(21)17-12(2)10-18(3)4/h5-9,12H,10H2,1-4H3,(H,17,21)(H,19,20)/b8-7+
InChIKeyRPLBCNFNWWZWCR-BQYQJAHWSA-N
MW290.36 g/mol
LogP1.77
Rot. Bonds6

About (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 82940753) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID82940753
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1C(=O)NC(C)CN(C)C
InChIInChI=1S/C16H22N2O3/c1-11-5-6-13(7-8-15(19)20)9-14(11)16(21)17-12(2)10-18(3)4/h5-9,12H,10H2,1-4H3,(H,17,21)(H,19,20)/b8-7+
InChIKeyRPLBCNFNWWZWCR-BQYQJAHWSA-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'}

Analyze (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 82949775
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064799
(E)-3-[4-methyl-3-(3-methylpentan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 106331156
3-[4-methyl-3-(3,3,3-trifluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 77064719
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-3-methylbenzamide
CID 82946104
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid (CID 82940753) is (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1C(=O)NC(C)CN(C)C.
What is the InChIKey of (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is RPLBCNFNWWZWCR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-6-13(7-8-15(19)20)9-14(11)16(21)17-12(2)10-18(3)4/h5-9,12H,10H2,1-4H3,(H,17,21)(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-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 (E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 82940753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).