(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide

C32H33N3O3 — CID 155547289

IUPAC(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C32H33N3O3/c1-37-30-21-23(15-17-29(30)38-22-24-9-3-2-4-10-24)16-18-31(36)33-19-20-34-32-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)32/h2-5,7,9-11,13,15-18,21H,6,8,12,14,19-20,22H2,1H3,(H,33,36)(H,34,35)/b18-16+
InChIKeyVLBMEFQKZXFPCO-FBMGVBCBSA-N
MW507.63 g/mol
LogP5.94
Rot. Bonds10

About (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide (PubChem CID 155547289) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide
PubChem CID155547289
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Name(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1
InChIInChI=1S/C32H33N3O3/c1-37-30-21-23(15-17-29(30)38-22-24-9-3-2-4-10-24)16-18-31(36)33-19-20-34-32-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)32/h2-5,7,9-11,13,15-18,21H,6,8,12,14,19-20,22H2,1H3,(H,33,36)(H,34,35)/b18-16+
InChIKeyVLBMEFQKZXFPCO-FBMGVBCBSA-N
XLogP5.94
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide (CID 155547289) is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide?
The InChIKey is VLBMEFQKZXFPCO-FBMGVBCBSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-37-30-21-23(15-17-29(30)38-22-24-9-3-2-4-10-24)16-18-31(36)33-19-20-34-32-25-11-5-7-13-27(25)35-28-14-8-6-12-26(28)32/h2-5,7,9-11,13,15-18,21H,6,8,12,14,19-20,22H2,1H3,(H,33,36)(H,34,35)/b18-16+.
What are the key properties of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide?
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide has a molecular weight of 507.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 155547289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).