(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide

C27H27ClN2O2 — CID 154707342

IUPAC(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c1-27(2,3)29-26(32)25(21-15-17-22(28)18-16-21)30(23-12-8-5-9-13-23)24(31)19-14-20-10-6-4-7-11-20/h4-19,25H,1-3H3,(H,29,32)/b19-14+
InChIKeyRXWIMKWAMSLETK-XMHGGMMESA-N
MW446.98 g/mol
LogP6.04
Rot. Bonds6

About (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide

(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide (PubChem CID 154707342) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
PubChem CID154707342
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c1-27(2,3)29-26(32)25(21-15-17-22(28)18-16-21)30(23-12-8-5-9-13-23)24(31)19-14-20-10-6-4-7-11-20/h4-19,25H,1-3H3,(H,29,32)/b19-14+
InChIKeyRXWIMKWAMSLETK-XMHGGMMESA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide (CID 154707342) is (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide is CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The InChIKey is RXWIMKWAMSLETK-XMHGGMMESA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-27(2,3)29-26(32)25(21-15-17-22(28)18-16-21)30(23-12-8-5-9-13-23)24(31)19-14-20-10-6-4-7-11-20/h4-19,25H,1-3H3,(H,29,32)/b19-14+.
What are the key properties of (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide has a molecular weight of 446.98 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide is sourced from PubChem (CID 154707342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).