(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

C14H18BrN3O — CID 9205098

IUPAC(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+
InChIKeyJNXBCQRKKOXUNE-AATRIKPKSA-N
MW324.22 g/mol
LogP1.74
Rot. Bonds3

About (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 9205098) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID9205098
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+
InChIKeyJNXBCQRKKOXUNE-AATRIKPKSA-N
XLogP1.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 9205097
(E)-3-(3-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9204749
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
(E)-3-(4-ethylphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205820
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205447
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
(E)-3-(3-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933608

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 9205098) is (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)/C=C/c2cccc(Br)c2)CC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is JNXBCQRKKOXUNE-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 324.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 9205098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).