N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide

C23H19BrN2O2 — CID 171390806

IUPACN-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide
SMILESCNc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-25-21-5-3-2-4-20(21)23(28)26-19-13-9-17(10-14-19)22(27)15-8-16-6-11-18(24)12-7-16/h2-15,25H,1H3,(H,26,28)/b15-8+
InChIKeyFWCFBWHZDHVDDV-OVCLIPMQSA-N
MW435.32 g/mol
LogP5.64
Rot. Bonds6

About N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide

N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide (PubChem CID 171390806) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide
PubChem CID171390806
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC NameN-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide
SMILESCNc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-25-21-5-3-2-4-20(21)23(28)26-19-13-9-17(10-14-19)22(27)15-8-16-6-11-18(24)12-7-16/h2-15,25H,1H3,(H,26,28)/b15-8+
InChIKeyFWCFBWHZDHVDDV-OVCLIPMQSA-N
XLogP5.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.64
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

2-(methylamino)-N-[4-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide
CID 171390877
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
N-(4-tert-butylphenyl)-2-(methylamino)benzamide
CID 60706403
2-[(2-bromobenzoyl)amino]-N-(4-bromophenyl)benzamide
CID 55358520
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 23094782
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
N-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 4146678
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide?
The IUPAC name of N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide (CID 171390806) is N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide.
What is the SMILES notation for N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide?
The canonical SMILES for N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide is CNc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide?
The InChIKey is FWCFBWHZDHVDDV-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-25-21-5-3-2-4-20(21)23(28)26-19-13-9-17(10-14-19)22(27)15-8-16-6-11-18(24)12-7-16/h2-15,25H,1H3,(H,26,28)/b15-8+.
What are the key properties of N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide?
N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide has a molecular weight of 435.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide is sourced from PubChem (CID 171390806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).