(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide

C23H28BrN3O — CID 32521505

IUPAC(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide
SMILESCc1cccc(N2CCN(CCCNC(=O)/C=C/c3ccccc3Br)CC2)c1
InChIInChI=1S/C23H28BrN3O/c1-19-6-4-8-21(18-19)27-16-14-26(15-17-27)13-5-12-25-23(28)11-10-20-7-2-3-9-22(20)24/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,28)/b11-10+
InChIKeyHLBJGSVGFQOIMW-ZHACJKMWSA-N
MW442.40 g/mol
LogP4.10
Rot. Bonds7

About (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide (PubChem CID 32521505) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide
PubChem CID32521505
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide
SMILESCc1cccc(N2CCN(CCCNC(=O)/C=C/c3ccccc3Br)CC2)c1
InChIInChI=1S/C23H28BrN3O/c1-19-6-4-8-21(18-19)27-16-14-26(15-17-27)13-5-12-25-23(28)11-10-20-7-2-3-9-22(20)24/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,28)/b11-10+
InChIKeyHLBJGSVGFQOIMW-ZHACJKMWSA-N
XLogP4.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 55671455
2-chloro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 38441075
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
(E)-3-naphthalen-1-yl-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30899954
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
CID 38440773
(E)-3-(2-bromophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 51159430
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-phenylbutanamide
CID 42959856

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide (CID 32521505) is (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide is Cc1cccc(N2CCN(CCCNC(=O)/C=C/c3ccccc3Br)CC2)c1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide?
The InChIKey is HLBJGSVGFQOIMW-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-19-6-4-8-21(18-19)27-16-14-26(15-17-27)13-5-12-25-23(28)11-10-20-7-2-3-9-22(20)24/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,28)/b11-10+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide has a molecular weight of 442.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 32521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).