N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine

C35H47N5O3 — CID 171822367

IUPACN'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine
SMILESC=CC(=C\N(C)C1CC1)/C(=C\C(=C(C)\C=C/C)C1(C)CC1)N(C)C.CC(=O)c1ccccc1CNC(=O)C(=O)NCC#N
InChIInChI=1S/C22H34N2.C13H13N3O3/c1-8-10-17(3)20(22(4)13-14-22)15-21(23(5)6)18(9-2)16-24(7)19-11-12-19;1-9(17)11-5-3-2-4-10(11)8-16-13(19)12(18)15-7-6-14/h8-10,15-16,19H,2,11-14H2,1,3-7H3;2-5H,7-8H2,1H3,(H,15,18)(H,16,19)/b10-8-,18-16+,20-17-,21-15-;
InChIKeyWOGUFJFDCHAREL-RPQFAZGCSA-N
MW585.79 g/mol
LogP5.43
Rot. Bonds12

About N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine

N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine (PubChem CID 171822367) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine
PubChem CID171822367
Molecular FormulaC35H47N5O3
Molecular Weight585.79 g/mol
Exact Mass585.37
IUPAC NameN'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine
SMILESC=CC(=C\N(C)C1CC1)/C(=C\C(=C(C)\C=C/C)C1(C)CC1)N(C)C.CC(=O)c1ccccc1CNC(=O)C(=O)NCC#N
InChIInChI=1S/C22H34N2.C13H13N3O3/c1-8-10-17(3)20(22(4)13-14-22)15-21(23(5)6)18(9-2)16-24(7)19-11-12-19;1-9(17)11-5-3-2-4-10(11)8-16-13(19)12(18)15-7-6-14/h8-10,15-16,19H,2,11-14H2,1,3-7H3;2-5H,7-8H2,1H3,(H,15,18)(H,16,19)/b10-8-,18-16+,20-17-,21-15-;
InChIKeyWOGUFJFDCHAREL-RPQFAZGCSA-N
XLogP5.43
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine?
The IUPAC name of N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine (CID 171822367) is N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine.
What is the SMILES notation for N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine?
The canonical SMILES for N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine is C=CC(=C\N(C)C1CC1)/C(=C\C(=C(C)\C=C/C)C1(C)CC1)N(C)C.CC(=O)c1ccccc1CNC(=O)C(=O)NCC#N.
What is the InChIKey of N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine?
The InChIKey is WOGUFJFDCHAREL-RPQFAZGCSA-N. The full InChI is InChI=1S/C22H34N2.C13H13N3O3/c1-8-10-17(3)20(22(4)13-14-22)15-21(23(5)6)18(9-2)16-24(7)19-11-12-19;1-9(17)11-5-3-2-4-10(11)8-16-13(19)12(18)15-7-6-14/h8-10,15-16,19H,2,11-14H2,1,3-7H3;2-5H,7-8H2,1H3,(H,15,18)(H,16,19)/b10-8-,18-16+,20-17-,21-15-;.
What are the key properties of N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine?
N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine has a molecular weight of 585.79 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-acetylphenyl)methyl]-N-(cyanomethyl)oxamide;(1E,3Z,5Z,7Z)-1-N-cyclopropyl-2-ethenyl-1-N,3-N,3-N,6-tetramethyl-5-(1-methylcyclopropyl)nona-1,3,5,7-tetraene-1,3-diamine is sourced from PubChem (CID 171822367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).