3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C23H25N3O5 — CID 9114906

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H25N3O5/c1-16(24-21(27)13-10-17-8-11-18(30-2)12-9-17)22(28)31-15-5-14-26-20-7-4-3-6-19(20)25-23(26)29/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,24,27)(H,25,29)/b13-10+/t16-/m0/s1
InChIKeyKEEDCLXSWILORX-ISBHARSQSA-N
MW423.47 g/mol
LogP2.49
Rot. Bonds9

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 9114906) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID9114906
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1
InChIInChI=1S/C23H25N3O5/c1-16(24-21(27)13-10-17-8-11-18(30-2)12-9-17)22(28)31-15-5-14-26-20-7-4-3-6-19(20)25-23(26)29/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,24,27)(H,25,29)/b13-10+/t16-/m0/s1
InChIKeyKEEDCLXSWILORX-ISBHARSQSA-N
XLogP2.49
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326528
(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7608080
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 16617093
3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 9114906) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCCCn2c(=O)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is KEEDCLXSWILORX-ISBHARSQSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16(24-21(27)13-10-17-8-11-18(30-2)12-9-17)22(28)31-15-5-14-26-20-7-4-3-6-19(20)25-23(26)29/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,24,27)(H,25,29)/b13-10+/t16-/m0/s1.
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 9114906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).