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

C23H27N5O — CID 170746053

IUPAC(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
SMILESC=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1
InChIInChI=1S/C23H27N5O/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/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29)/b21-13+,27-16+
InChIKeyWKKHPKQTDHTAQP-OXSJMEIESA-N
MW389.50 g/mol
LogP2.48
Rot. Bonds9

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

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide (PubChem CID 170746053) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
PubChem CID170746053
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
SMILESC=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1
InChIInChI=1S/C23H27N5O/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/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29)/b21-13+,27-16+
InChIKeyWKKHPKQTDHTAQP-OXSJMEIESA-N
XLogP2.48
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.48
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;ethane;toluene
CID 170746052
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
CID 170746032
(E)-3-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[4-(dicyanomethyl)phenyl]methyliminomethyl]prop-2-enamide
CID 170746018
(E)-3-amino-N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-2-[[4-(2-cyanopropan-2-yl)phenyl]methyliminomethyl]prop-2-enamide
CID 170746019
N-ethyl-4-prop-2-enylbenzamide
CID 137333139
4-prop-2-enylbenzenecarboximidamide
CID 67813760
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
CID 67848404
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
CID 90730228
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N'-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enyloxamide
CID 2585461

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?
The IUPAC name of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide (CID 170746053) is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide is C=CCc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.
What is the InChIKey of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide?
The InChIKey is WKKHPKQTDHTAQP-OXSJMEIESA-N. The full InChI is InChI=1S/C23H27N5O/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/h3,5-13,16H,1,4,14-15,24H2,2H3,(H2,25,26)(H,28,29)/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?
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 2.48, 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 is sourced from PubChem (CID 170746053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).