(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene

C34H47N5O — CID 170746052

IUPAC(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene
SMILESC=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CC.CC.Cc1ccccc1
InChIInChI=1S/C23H27N5O.C7H8.2C2H6/c1-3-4-17-5-7-18(8-6-17)14-27-16-21(13-24)23(29)28-15-19-9-11-20(12-10-19)22(25)26-2;1-7-5-3-2-4-6-7;2*1-2/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29);2-6H,1H3;2*1-2H3/b21-13+,27-16+;;;
InChIKeyKATRILNNFWEXRM-UVYJWEIKSA-N
MW541.78 g/mol
LogP6.53
Rot. Bonds9

About (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene (PubChem CID 170746052) has the molecular formula C34H47N5O and a molecular weight of 541.78 g/mol. Its IUPAC name is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene.

Molecular Properties

Compound Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene
PubChem CID170746052
Molecular FormulaC34H47N5O
Molecular Weight541.78 g/mol
Exact Mass541.38
IUPAC Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene
SMILESC=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CC.CC.Cc1ccccc1
InChIInChI=1S/C23H27N5O.C7H8.2C2H6/c1-3-4-17-5-7-18(8-6-17)14-27-16-21(13-24)23(29)28-15-19-9-11-20(12-10-19)22(25)26-2;1-7-5-3-2-4-6-7;2*1-2/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29);2-6H,1H3;2*1-2H3/b21-13+,27-16+;;;
InChIKeyKATRILNNFWEXRM-UVYJWEIKSA-N
XLogP6.53
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
CID 170746053
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
CID 170746032
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
CID 90730228
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
2-(3,4-dichlorophenyl)-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]benzamide
CID 144564216
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
N-benzylacetamide;toluene
CID 175498463
N-benzyl-2-(4-methylphenyl)penta-2,3-dienamide
CID 176530127
N-ethyl-4-prop-2-enylbenzamide
CID 137333139

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene?
The IUPAC name of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene (CID 170746052) is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene.
What is the SMILES notation for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene?
The canonical SMILES for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene is C=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CC.CC.Cc1ccccc1.
What is the InChIKey of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene?
The InChIKey is KATRILNNFWEXRM-UVYJWEIKSA-N. The full InChI is InChI=1S/C23H27N5O.C7H8.2C2H6/c1-3-4-17-5-7-18(8-6-17)14-27-16-21(13-24)23(29)28-15-19-9-11-20(12-10-19)22(25)26-2;1-7-5-3-2-4-6-7;2*1-2/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29);2-6H,1H3;2*1-2H3/b21-13+,27-16+;;;.
What are the key properties of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene?
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene has a molecular weight of 541.78 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene is sourced from PubChem (CID 170746052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).