[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate

C27H25NO4 — CID 22374557

IUPAC[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate
SMILESC=CC(=O)OC(Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25NO4/c1-4-25(29)32-24(18-21-8-6-5-7-9-21)28(26(30)22-14-10-19(2)11-15-22)27(31)23-16-12-20(3)13-17-23/h4-17,24H,1,18H2,2-3H3
InChIKeyOAVQPMNZYVKHNN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.88
Rot. Bonds7

About [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate

[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate (PubChem CID 22374557) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate
PubChem CID22374557
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate
SMILESC=CC(=O)OC(Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C27H25NO4/c1-4-25(29)32-24(18-21-8-6-5-7-9-21)28(26(30)22-14-10-19(2)11-15-22)27(31)23-16-12-20(3)13-17-23/h4-17,24H,1,18H2,2-3H3
InChIKeyOAVQPMNZYVKHNN-UHFFFAOYSA-N
XLogP4.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate?
The IUPAC name of [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate (CID 22374557) is [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate.
What is the SMILES notation for [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate?
The canonical SMILES for [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate is C=CC(=O)OC(Cc1ccccc1)N(C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate?
The InChIKey is OAVQPMNZYVKHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-25(29)32-24(18-21-8-6-5-7-9-21)28(26(30)22-14-10-19(2)11-15-22)27(31)23-16-12-20(3)13-17-23/h4-17,24H,1,18H2,2-3H3.
What are the key properties of [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate?
[1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate has a molecular weight of 427.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-methylbenzoyl)amino]-2-phenylethyl] prop-2-enoate is sourced from PubChem (CID 22374557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).