3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide

C22H25ClN2O5 — CID 55783378

IUPAC3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C22H25ClN2O5/c1-13(2)12-30-21-16(23)9-14(10-19(21)29-4)5-8-20(26)25-17-11-15(22(24)27)6-7-18(17)28-3/h5-11,13H,12H2,1-4H3,(H2,24,27)(H,25,26)/b8-5+
InChIKeyGLEOELJQGDNPSQ-VMPITWQZSA-N
MW432.90 g/mol
LogP4.14
Rot. Bonds9

About 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide

3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide (PubChem CID 55783378) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
PubChem CID55783378
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C22H25ClN2O5/c1-13(2)12-30-21-16(23)9-14(10-19(21)29-4)5-8-20(26)25-17-11-15(22(24)27)6-7-18(17)28-3/h5-11,13H,12H2,1-4H3,(H2,24,27)(H,25,26)/b8-5+
InChIKeyGLEOELJQGDNPSQ-VMPITWQZSA-N
XLogP4.14
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
CID 46487356
3-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]-4-piperidin-1-ylbenzamide
CID 55554073
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 26469444
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 26208549

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide?
The IUPAC name of 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide (CID 55783378) is 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide.
What is the SMILES notation for 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide?
The canonical SMILES for 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cc(Cl)c(OCC(C)C)c(OC)c1.
What is the InChIKey of 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide?
The InChIKey is GLEOELJQGDNPSQ-VMPITWQZSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c1-13(2)12-30-21-16(23)9-14(10-19(21)29-4)5-8-20(26)25-17-11-15(22(24)27)6-7-18(17)28-3/h5-11,13H,12H2,1-4H3,(H2,24,27)(H,25,26)/b8-5+.
What are the key properties of 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide?
3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide has a molecular weight of 432.90 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide is sourced from PubChem (CID 55783378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).