(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide

C20H21BrN2O2 — CID 34332374

IUPAC(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2ccccc2Br)c1)C(C)=O
InChIInChI=1S/C20H21BrN2O2/c1-3-23(15(2)24)14-16-7-6-9-18(13-16)22-20(25)12-11-17-8-4-5-10-19(17)21/h4-13H,3,14H2,1-2H3,(H,22,25)/b12-11+
InChIKeyWHRVTYZTXJGSQV-VAWYXSNFSA-N
MW401.30 g/mol
LogP4.47
Rot. Bonds6

About (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide

(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide (PubChem CID 34332374) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide
PubChem CID34332374
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide
SMILESCCN(Cc1cccc(NC(=O)/C=C/c2ccccc2Br)c1)C(C)=O
InChIInChI=1S/C20H21BrN2O2/c1-3-23(15(2)24)14-16-7-6-9-18(13-16)22-20(25)12-11-17-8-4-5-10-19(17)21/h4-13H,3,14H2,1-2H3,(H,22,25)/b12-11+
InChIKeyWHRVTYZTXJGSQV-VAWYXSNFSA-N
XLogP4.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.47
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-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(2-bromophenoxy)butanamide
CID 55760971
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 34330794
(Z)-3-(2-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2169951
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-bromo-2-chlorobenzamide
CID 60511474
1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]-1-ethylurea
CID 108905100
N-[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]-2-cyanoacetamide
CID 108922817
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
(E)-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-(2-bromophenyl)prop-2-enamide
CID 24660268

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide (CID 34332374) is (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide is CCN(Cc1cccc(NC(=O)/C=C/c2ccccc2Br)c1)C(C)=O.
What is the InChIKey of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide?
The InChIKey is WHRVTYZTXJGSQV-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-3-23(15(2)24)14-16-7-6-9-18(13-16)22-20(25)12-11-17-8-4-5-10-19(17)21/h4-13H,3,14H2,1-2H3,(H,22,25)/b12-11+.
What are the key properties of (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide?
(E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide has a molecular weight of 401.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-3-(2-bromophenyl)prop-2-enamide is sourced from PubChem (CID 34332374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).