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

C15H20N2O3 — CID 82949775

IUPAC(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(CN(C)C)NC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-11(10-17(2)3)16-15(20)13-7-4-12(5-8-13)6-9-14(18)19/h4-9,11H,10H2,1-3H3,(H,16,20)(H,18,19)/b9-6+
InChIKeyNNKQAOPAYDQABA-RMKNXTFCSA-N
MW276.34 g/mol
LogP1.46
Rot. Bonds6

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

(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 82949775) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID82949775
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(CN(C)C)NC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-11(10-17(2)3)16-15(20)13-7-4-12(5-8-13)6-9-14(18)19/h4-9,11H,10H2,1-3H3,(H,16,20)(H,18,19)/b9-6+
InChIKeyNNKQAOPAYDQABA-RMKNXTFCSA-N
XLogP1.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.46
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

3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
4-carbamothioyl-N-[1-(dimethylamino)propan-2-yl]benzamide
CID 82939675
(E)-3-(4-aminophenyl)-N-[1-(dimethylamino)propan-2-yl]prop-2-enamide
CID 82944929
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 82945495
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid (CID 82949775) is (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid is CC(CN(C)C)NC(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is NNKQAOPAYDQABA-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(10-17(2)3)16-15(20)13-7-4-12(5-8-13)6-9-14(18)19/h4-9,11H,10H2,1-3H3,(H,16,20)(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82949775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).