3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid

C14H19N3O3 — CID 77016644

IUPAC3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCNCCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H19N3O3/c1-15-9-10-17(2)14(20)16-12-6-3-11(4-7-12)5-8-13(18)19/h3-8,15H,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKDMOZTSCVCKEKF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.47
Rot. Bonds6

About 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 77016644) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
PubChem CID77016644
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCNCCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H19N3O3/c1-15-9-10-17(2)14(20)16-12-6-3-11(4-7-12)5-8-13(18)19/h3-8,15H,9-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyKDMOZTSCVCKEKF-UHFFFAOYSA-N
XLogP1.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
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-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971
3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid (CID 77016644) is 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid is CNCCN(C)C(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KDMOZTSCVCKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-9-10-17(2)14(20)16-12-6-3-11(4-7-12)5-8-13(18)19/h3-8,15H,9-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77016644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).