propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

C25H28N4O4 — CID 24516782

IUPACpropan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)33-25(31)15-23(20-9-12-22(32-3)13-10-20)26-24(30)14-11-21-17-29(28-27-21)16-19-7-5-4-6-8-19/h4-14,17-18,23H,15-16H2,1-3H3,(H,26,30)/b14-11+
InChIKeyHQEBXSHMCGOQKB-SDNWHVSQSA-N
MW448.52 g/mol
LogP3.55
Rot. Bonds10

About propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate

propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 24516782) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID24516782
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namepropan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)33-25(31)15-23(20-9-12-22(32-3)13-10-20)26-24(30)14-11-21-17-29(28-27-21)16-19-7-5-4-6-8-19/h4-14,17-18,23H,15-16H2,1-3H3,(H,26,30)/b14-11+
InChIKeyHQEBXSHMCGOQKB-SDNWHVSQSA-N
XLogP3.55
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 9092083
propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 24516727
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516732
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 26689597
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 24516782) is propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is HQEBXSHMCGOQKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18(2)33-25(31)15-23(20-9-12-22(32-3)13-10-20)26-24(30)14-11-21-17-29(28-27-21)16-19-7-5-4-6-8-19/h4-14,17-18,23H,15-16H2,1-3H3,(H,26,30)/b14-11+.
What are the key properties of propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate?
propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 448.52 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 24516782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).