[2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid

C32H39N5O4 — CID 143839615

About [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid

[2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid (PubChem CID 143839615) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid
• PubChem CID: 143839615
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid
• SMILES: CN(C)CCNC(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)O)cc1
• InChI: InChI=1S/C32H39N5O4/c1-32(2,3)24-15-17-25(18-16-24)34-30(39)29(33-20-21-37(4)5)23-13-10-22(11-14-23)12-19-28(38)35-26-8-6-7-9-27(26)36-31(40)41/h6-19,29,33,36H,20-21H2,1-5H3,(H,34,39)(H,35,38)(H,40,41)/b19-12+
• InChIKey: QOAWJPKGLGITDU-XDHOZWIPSA-N
• XLogP: 5.56
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid?

The IUPAC name of [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid (CID 143839615) is [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid.

What is the SMILES notation for [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid?

The canonical SMILES for [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid is CN(C)CCNC(C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccc(/C=C/C(=O)Nc2ccccc2NC(=O)O)cc1.

What is the InChIKey of [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid?

The InChIKey is QOAWJPKGLGITDU-XDHOZWIPSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-32(2,3)24-15-17-25(18-16-24)34-30(39)29(33-20-21-37(4)5)23-13-10-22(11-14-23)12-19-28(38)35-26-8-6-7-9-27(26)36-31(40)41/h6-19,29,33,36H,20-21H2,1-5H3,(H,34,39)(H,35,38)(H,40,41)/b19-12+.

What are the key properties of [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid?

[2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid has a molecular weight of 557.70 g/mol, XLogP of 5.56, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(E)-3-[4-[2-(4-tert-butylanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 143839615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).