3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid

C16H18N2O2 — CID 76936639

IUPAC3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(CCC#N)C2CC2)ccc1C=CC(=O)O
InChIInChI=1S/C16H18N2O2/c1-12-11-15(5-3-13(12)4-8-16(19)20)18(10-2-9-17)14-6-7-14/h3-5,8,11,14H,2,6-7,10H2,1H3,(H,19,20)
InChIKeyUQHKGWHMJIPXMU-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.98
Rot. Bonds6

About 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid

3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid (PubChem CID 76936639) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
PubChem CID76936639
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(CCC#N)C2CC2)ccc1C=CC(=O)O
InChIInChI=1S/C16H18N2O2/c1-12-11-15(5-3-13(12)4-8-16(19)20)18(10-2-9-17)14-6-7-14/h3-5,8,11,14H,2,6-7,10H2,1H3,(H,19,20)
InChIKeyUQHKGWHMJIPXMU-UHFFFAOYSA-N
XLogP2.98
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid (CID 76936639) is 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid is Cc1cc(N(CCC#N)C2CC2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is UQHKGWHMJIPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-11-15(5-3-13(12)4-8-16(19)20)18(10-2-9-17)14-6-7-14/h3-5,8,11,14H,2,6-7,10H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid?
3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).