(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid

C16H21ClN2O2 — CID 114858481

IUPAC(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-8-7-12(10-18)11-19(2)15-9-14(17)5-3-13(15)4-6-16(20)21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)/b6-4+
InChIKeyVEHIVULYHQOHAG-GQCTYLIASA-N
MW308.81 g/mol
LogP2.83
Rot. Bonds5

About (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 114858481) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID114858481
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(CN(C)c2cc(Cl)ccc2/C=C/C(=O)O)C1
InChIInChI=1S/C16H21ClN2O2/c1-18-8-7-12(10-18)11-19(2)15-9-14(17)5-3-13(15)4-6-16(20)21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)/b6-4+
InChIKeyVEHIVULYHQOHAG-GQCTYLIASA-N
XLogP2.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 114858481) is (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid is CN1CCC(CN(C)c2cc(Cl)ccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is VEHIVULYHQOHAG-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-18-8-7-12(10-18)11-19(2)15-9-14(17)5-3-13(15)4-6-16(20)21/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,21)/b6-4+.
What are the key properties of (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 308.81 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).