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

C14H19BrN3O+ — CID 9205097

IUPAC(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESC[NH+]1CCN(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)/p+1/b6-5+
InChIKeyJNXBCQRKKOXUNE-AATRIKPKSA-O
MW325.23 g/mol
LogP0.32
Rot. Bonds3

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

(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (PubChem CID 9205097) has the molecular formula C14H19BrN3O+ and a molecular weight of 325.23 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
PubChem CID9205097
Molecular FormulaC14H19BrN3O+
Molecular Weight325.23 g/mol
Exact Mass324.07
IUPAC Name(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESC[NH+]1CCN(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)/p+1/b6-5+
InChIKeyJNXBCQRKKOXUNE-AATRIKPKSA-O
XLogP0.32
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1-yl)prop-2-enamide
CID 9205098
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9204673
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 7028624
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 9204755
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(3-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9204749
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (CID 9205097) is (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is C[NH+]1CCN(NC(=O)/C=C/c2cccc(Br)c2)CC1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The InChIKey is JNXBCQRKKOXUNE-AATRIKPKSA-O. 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)/p+1/b6-5+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide has a molecular weight of 325.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is sourced from PubChem (CID 9205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).