2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid

C14H19N3O3 — CID 79277046

IUPAC2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C14H19N3O3/c1-4-9-17(10-13(18)19)14(20)15-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H,15,20)(H,18,19)
InChIKeyKXRQQCHXYNBDHC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.86
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid

2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79277046) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
PubChem CID79277046
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C14H19N3O3/c1-4-9-17(10-13(18)19)14(20)15-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H,15,20)(H,18,19)
InChIKeyKXRQQCHXYNBDHC-UHFFFAOYSA-N
XLogP1.86
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid (CID 79277046) is 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is KXRQQCHXYNBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-9-17(10-13(18)19)14(20)15-11-5-7-12(8-6-11)16(2)3/h4-8H,1,9-10H2,2-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid?
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).