2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate

C23H26N2O5 — CID 3102068

IUPAC2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(OC(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-16(2)30-20-11-9-18(10-12-20)15-21(23(28)24-13-14-29-17(3)26)25-22(27)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWRIMLMRJOHGOLM-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.92
Rot. Bonds9

About 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate

2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate (PubChem CID 3102068) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
PubChem CID3102068
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(OC(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-16(2)30-20-11-9-18(10-12-20)15-21(23(28)24-13-14-29-17(3)26)25-22(27)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyWRIMLMRJOHGOLM-UHFFFAOYSA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
CID 4652414
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
CID 76591965
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 25422486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate?
The IUPAC name of 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate (CID 3102068) is 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)C(=Cc1ccc(OC(C)C)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate?
The InChIKey is WRIMLMRJOHGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16(2)30-20-11-9-18(10-12-20)15-21(23(28)24-13-14-29-17(3)26)25-22(27)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate?
2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate has a molecular weight of 410.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate is sourced from PubChem (CID 3102068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).