N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide

C22H24N2O5 — CID 140901091

IUPACN-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide
SMILESC#CCNc1cc(-c2c(OC)cc(OC)c(NC(=O)C=C)c2OC)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-7-11-23-15-12-14(9-10-16(15)26-3)20-17(27-4)13-18(28-5)21(22(20)29-6)24-19(25)8-2/h1,8-10,12-13,23H,2,11H2,3-6H3,(H,24,25)
InChIKeyDBNMDYAGJBMPSR-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.56
Rot. Bonds9

About N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide

N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide (PubChem CID 140901091) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide
PubChem CID140901091
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide
SMILESC#CCNc1cc(-c2c(OC)cc(OC)c(NC(=O)C=C)c2OC)ccc1OC
InChIInChI=1S/C22H24N2O5/c1-7-11-23-15-12-14(9-10-16(15)26-3)20-17(27-4)13-18(28-5)21(22(20)29-6)24-19(25)8-2/h1,8-10,12-13,23H,2,11H2,3-6H3,(H,24,25)
InChIKeyDBNMDYAGJBMPSR-UHFFFAOYSA-N
XLogP3.56
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide (CID 140901091) is N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide is C#CCNc1cc(-c2c(OC)cc(OC)c(NC(=O)C=C)c2OC)ccc1OC.
What is the InChIKey of N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide?
The InChIKey is DBNMDYAGJBMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-7-11-23-15-12-14(9-10-16(15)26-3)20-17(27-4)13-18(28-5)21(22(20)29-6)24-19(25)8-2/h1,8-10,12-13,23H,2,11H2,3-6H3,(H,24,25).
What are the key properties of N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide?
N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide has a molecular weight of 396.44 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 140901091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).