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

C16H24N3O3+ — CID 9204831

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NN2CC[NH+](C)CC2)c1OC
InChIInChI=1S/C16H23N3O3/c1-18-9-11-19(12-10-18)17-15(20)8-7-13-5-4-6-14(21-2)16(13)22-3/h4-8H,9-12H2,1-3H3,(H,17,20)/p+1/b8-7+
InChIKeyHWGDDJVFSVIWLE-BQYQJAHWSA-O
MW306.39 g/mol
LogP-0.42
Rot. Bonds5

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

(E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (PubChem CID 9204831) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
PubChem CID9204831
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NN2CC[NH+](C)CC2)c1OC
InChIInChI=1S/C16H23N3O3/c1-18-9-11-19(12-10-18)17-15(20)8-7-13-5-4-6-14(21-2)16(13)22-3/h4-8H,9-12H2,1-3H3,(H,17,20)/p+1/b8-7+
InChIKeyHWGDDJVFSVIWLE-BQYQJAHWSA-O
XLogP-0.42
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 9204755
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 9205097
(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7582196
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 2677492
N-(4-methylpiperazin-4-ium-1-yl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9075264
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 7028624

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (CID 9204831) is (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is COc1cccc(/C=C/C(=O)NN2CC[NH+](C)CC2)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The InChIKey is HWGDDJVFSVIWLE-BQYQJAHWSA-O. The full InChI is InChI=1S/C16H23N3O3/c1-18-9-11-19(12-10-18)17-15(20)8-7-13-5-4-6-14(21-2)16(13)22-3/h4-8H,9-12H2,1-3H3,(H,17,20)/p+1/b8-7+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide has a molecular weight of 306.39 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is sourced from PubChem (CID 9204831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).