(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C22H27ClN3O3+ — CID 7551849

IUPAC(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1
InChIInChI=1S/C22H26ClN3O3/c1-25-10-12-26(13-11-25)20-7-5-17(23)15-19(20)24-22(27)9-4-16-14-18(28-2)6-8-21(16)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)/p+1/b9-4+
InChIKeyDBLOOWMXONWVOS-RUDMXATFSA-O
MW416.93 g/mol
LogP2.34
Rot. Bonds6

About (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 7551849) has the molecular formula C22H27ClN3O3+ and a molecular weight of 416.93 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID7551849
Molecular FormulaC22H27ClN3O3+
Molecular Weight416.93 g/mol
Exact Mass416.17
IUPAC Name(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1
InChIInChI=1S/C22H26ClN3O3/c1-25-10-12-26(13-11-25)20-7-5-17(23)15-19(20)24-22(27)9-4-16-14-18(28-2)6-8-21(16)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)/p+1/b9-4+
InChIKeyDBLOOWMXONWVOS-RUDMXATFSA-O
XLogP2.34
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.34
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)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-3-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)prop-2-enamide
CID 17358373
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2572355
5-chloro-2-methoxy-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6977940
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 8839833
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-N-(4,5-dimethoxy-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7751129
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 7551849) is (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)c1.
What is the InChIKey of (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is DBLOOWMXONWVOS-RUDMXATFSA-O. The full InChI is InChI=1S/C22H26ClN3O3/c1-25-10-12-26(13-11-25)20-7-5-17(23)15-19(20)24-22(27)9-4-16-14-18(28-2)6-8-21(16)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)/p+1/b9-4+.
What are the key properties of (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 416.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7551849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).