3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide

C24H30ClN3O4 — CID 55706399

IUPAC3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C24H30ClN3O4/c1-5-12-32-23-20(25)13-18(14-21(23)31-4)8-11-22(29)26-15-17-6-9-19(10-7-17)28-24(30)27-16(2)3/h6-11,13-14,16H,5,12,15H2,1-4H3,(H,26,29)(H2,27,28,30)
InChIKeyNVXYJLWLSURBGF-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.00
Rot. Bonds10

About 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide

3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide (PubChem CID 55706399) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
PubChem CID55706399
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide
SMILESCCCOc1c(Cl)cc(C=CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C24H30ClN3O4/c1-5-12-32-23-20(25)13-18(14-21(23)31-4)8-11-22(29)26-15-17-6-9-19(10-7-17)28-24(30)27-16(2)3/h6-11,13-14,16H,5,12,15H2,1-4H3,(H,26,29)(H2,27,28,30)
InChIKeyNVXYJLWLSURBGF-UHFFFAOYSA-N
XLogP5.00
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
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-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]prop-2-enamide
CID 55526569
(E)-N-[(4-acetamidophenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 32859165
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 30862457
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 9487305
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775732
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]prop-2-enamide
CID 55836151
(E)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 60556286

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide (CID 55706399) is 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide is CCCOc1c(Cl)cc(C=CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1OC.
What is the InChIKey of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide?
The InChIKey is NVXYJLWLSURBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-5-12-32-23-20(25)13-18(14-21(23)31-4)8-11-22(29)26-15-17-6-9-19(10-7-17)28-24(30)27-16(2)3/h6-11,13-14,16H,5,12,15H2,1-4H3,(H,26,29)(H2,27,28,30).
What are the key properties of 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide?
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide has a molecular weight of 459.97 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55706399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).