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

C27H27BrN2O2 — CID 154707340

IUPAC(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27BrN2O2/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+
InChIKeyOVBRLNMGEMGQIV-XMHGGMMESA-N
MW491.43 g/mol
LogP6.15
Rot. Bonds6

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

(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide (PubChem CID 154707340) has the molecular formula C27H27BrN2O2 and a molecular weight of 491.43 g/mol. Its IUPAC name is (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
PubChem CID154707340
Molecular FormulaC27H27BrN2O2
Molecular Weight491.43 g/mol
Exact Mass490.13
IUPAC Name(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
SMILESCC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27BrN2O2/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+
InChIKeyOVBRLNMGEMGQIV-XMHGGMMESA-N
XLogP6.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.15
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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Related Compounds

(E)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N,3-diphenylprop-2-enamide
CID 102343014
(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707342
(E)-N-(4-bromophenyl)-N-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 102343009
(E)-N-[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707344
N-[1-(5-bromo-3-pyridinyl)-2-(tert-butylamino)-2-oxoethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 167746054
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81360045
2-methyl-N-phenyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 71306931
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 67161057
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
(E)-N-benzyl-3-[3,4-bis(prop-2-enoxy)phenyl]-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(4-prop-2-enoxyphenyl)ethyl]prop-2-enamide
CID 177484124
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The IUPAC name of (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide (CID 154707340) is (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide is CC(C)(C)NC(=O)C(c1ccc(Br)cc1)N(C(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
The InChIKey is OVBRLNMGEMGQIV-XMHGGMMESA-N. The full InChI is InChI=1S/C27H27BrN2O2/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-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide?
(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide has a molecular weight of 491.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide is sourced from PubChem (CID 154707340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).