N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide

C21H23ClN2O4 — CID 26679759

IUPACN-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-13(2)21(26)24-16-8-6-15(7-9-16)23-19(25)10-5-14-11-17(22)20(28-4)18(12-14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26)/b10-5+
InChIKeyHFGJHYXPXCYKQS-BJMVGYQFSA-N
MW402.88 g/mol
LogP4.60
Rot. Bonds7

About N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide

N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide (PubChem CID 26679759) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
PubChem CID26679759
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc(Cl)c1OC
InChIInChI=1S/C21H23ClN2O4/c1-13(2)21(26)24-16-8-6-15(7-9-16)23-19(25)10-5-14-11-17(22)20(28-4)18(12-14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26)/b10-5+
InChIKeyHFGJHYXPXCYKQS-BJMVGYQFSA-N
XLogP4.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.60
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

N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757642
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
3-(3-chloro-4,5-dimethoxyphenyl)-N-[4-(1H-imidazol-2-yl)phenyl]prop-2-enamide
CID 76879101
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 8885150
N-tert-butyl-4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 46540200
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide (CID 26679759) is N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide is COc1cc(/C=C/C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc(Cl)c1OC.
What is the InChIKey of N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is HFGJHYXPXCYKQS-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)21(26)24-16-8-6-15(7-9-16)23-19(25)10-5-14-11-17(22)20(28-4)18(12-14)27-3/h5-13H,1-4H3,(H,23,25)(H,24,26)/b10-5+.
What are the key properties of N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 402.88 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 26679759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).