acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene

C31H37N3O5 — CID 142316974

IUPACacetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene
SMILESC=NN(C(=C)C(=O)OC)c1ccc(CNC(=O)CCc2ccccc2)c(C)c1.CC(=O)O.Cc1ccccc1
InChIInChI=1S/C22H25N3O3.C7H8.C2H4O2/c1-16-14-20(25(23-3)17(2)22(27)28-4)12-11-19(16)15-24-21(26)13-10-18-8-6-5-7-9-18;1-7-5-3-2-4-6-7;1-2(3)4/h5-9,11-12,14H,2-3,10,13,15H2,1,4H3,(H,24,26);2-6H,1H3;1H3,(H,3,4)
InChIKeyCIZRRCHNDHQONX-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.44
Rot. Bonds9

About acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene

acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene (PubChem CID 142316974) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene.

Molecular Properties

Compound Nameacetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene
PubChem CID142316974
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Nameacetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene
SMILESC=NN(C(=C)C(=O)OC)c1ccc(CNC(=O)CCc2ccccc2)c(C)c1.CC(=O)O.Cc1ccccc1
InChIInChI=1S/C22H25N3O3.C7H8.C2H4O2/c1-16-14-20(25(23-3)17(2)22(27)28-4)12-11-19(16)15-24-21(26)13-10-18-8-6-5-7-9-18;1-7-5-3-2-4-6-7;1-2(3)4/h5-9,11-12,14H,2-3,10,13,15H2,1,4H3,(H,24,26);2-6H,1H3;1H3,(H,3,4)
InChIKeyCIZRRCHNDHQONX-UHFFFAOYSA-N
XLogP5.44
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate
CID 134397343
3-(4-methylphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 18121489
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
CID 7267574
N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 11469759
N-[(2-bromophenyl)methyl]-3-(4-methylphenyl)propanamide
CID 60739656
N-[[2-(aminomethyl)phenyl]methyl]-3-(3-methylphenyl)propanamide
CID 62950258
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
N-[(2-ethoxyphenyl)methyl]-3-(3-methylphenyl)propanamide
CID 60565788
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene?
The IUPAC name of acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene (CID 142316974) is acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene.
What is the SMILES notation for acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene?
The canonical SMILES for acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene is C=NN(C(=C)C(=O)OC)c1ccc(CNC(=O)CCc2ccccc2)c(C)c1.CC(=O)O.Cc1ccccc1.
What is the InChIKey of acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene?
The InChIKey is CIZRRCHNDHQONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C7H8.C2H4O2/c1-16-14-20(25(23-3)17(2)22(27)28-4)12-11-19(16)15-24-21(26)13-10-18-8-6-5-7-9-18;1-7-5-3-2-4-6-7;1-2(3)4/h5-9,11-12,14H,2-3,10,13,15H2,1,4H3,(H,24,26);2-6H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene?
acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene has a molecular weight of 531.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene is sourced from PubChem (CID 142316974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).