N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide

C22H25N3O6 — CID 56516538

IUPACN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6/c1-29-17-12-14(13-18(30-2)21(17)31-3)8-9-20(27)25-16-7-5-4-6-15(16)22(28)24-11-10-19(23)26/h4-9,12-13H,10-11H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/b9-8+
InChIKeyXJRPVOKOIUYLEA-CMDGGOBGSA-N
MW427.46 g/mol
LogP1.97
Rot. Bonds10

About N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide (PubChem CID 56516538) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
PubChem CID56516538
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6/c1-29-17-12-14(13-18(30-2)21(17)31-3)8-9-20(27)25-16-7-5-4-6-15(16)22(28)24-11-10-19(23)26/h4-9,12-13H,10-11H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/b9-8+
InChIKeyXJRPVOKOIUYLEA-CMDGGOBGSA-N
XLogP1.97
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethoxy)ethyl]-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 67648342
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
CID 56514869
2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide
CID 56572105
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350
ethyl 4-[2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17311981
N-(2-methoxyethyl)-2-[[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6142313

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide (CID 56516538) is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc(OC)c1OC.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is XJRPVOKOIUYLEA-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-29-17-12-14(13-18(30-2)21(17)31-3)8-9-20(27)25-16-7-5-4-6-15(16)22(28)24-11-10-19(23)26/h4-9,12-13H,10-11H2,1-3H3,(H2,23,26)(H,24,28)(H,25,27)/b9-8+.
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 427.46 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 56516538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).