4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

C27H28N2O3 — CID 17234965

IUPAC4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-12-9-20(10-13-21)26(31)29-23-16-14-22(15-17-23)28-25(30)18-11-19-7-5-6-8-24(19)32-4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-11+
InChIKeyUMZGZNXJNBXGJA-WOJGMQOQSA-N
MW428.53 g/mol
LogP5.90
Rot. Bonds6

About 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide

4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 17234965) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
PubChem CID17234965
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-27(2,3)21-12-9-20(10-13-21)26(31)29-23-16-14-22(15-17-23)28-25(30)18-11-19-7-5-6-8-24(19)32-4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-11+
InChIKeyUMZGZNXJNBXGJA-WOJGMQOQSA-N
XLogP5.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)benzamide
CID 17204984
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
4-tert-butyl-N-[4-[[(2-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 4980574
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798
tert-butyl N-[3-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919953

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide (CID 17234965) is 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is COc1ccccc1/C=C/C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
The InChIKey is UMZGZNXJNBXGJA-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-27(2,3)21-12-9-20(10-13-21)26(31)29-23-16-14-22(15-17-23)28-25(30)18-11-19-7-5-6-8-24(19)32-4/h5-18H,1-4H3,(H,28,30)(H,29,31)/b18-11+.
What are the key properties of 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide?
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 428.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 17234965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).