N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene

C25H25ClN2O — CID 143534895

IUPACN-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
SMILESC=C(/C(=N/Cc1ccccc1)NC(C)=O)c1ccccc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18N2O.C7H7Cl/c1-14(17-11-7-4-8-12-17)18(20-15(2)21)19-13-16-9-5-3-6-10-16;1-6-2-4-7(8)5-3-6/h3-12H,1,13H2,2H3,(H,19,20,21);2-5H,1H3
InChIKeyJBGIZEXADVROCQ-UHFFFAOYSA-N
MW404.94 g/mol
LogP6.08
Rot. Bonds4

About N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene

N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene (PubChem CID 143534895) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene.

Molecular Properties

Compound NameN-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
PubChem CID143534895
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC NameN-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
SMILESC=C(/C(=N/Cc1ccccc1)NC(C)=O)c1ccccc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18N2O.C7H7Cl/c1-14(17-11-7-4-8-12-17)18(20-15(2)21)19-13-16-9-5-3-6-10-16;1-6-2-4-7(8)5-3-6/h3-12H,1,13H2,2H3,(H,19,20,21);2-5H,1H3
InChIKeyJBGIZEXADVROCQ-UHFFFAOYSA-N
XLogP6.08
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene?
The IUPAC name of N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene (CID 143534895) is N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene.
What is the SMILES notation for N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene?
The canonical SMILES for N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene is C=C(/C(=N/Cc1ccccc1)NC(C)=O)c1ccccc1.Cc1ccc(Cl)cc1.
What is the InChIKey of N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene?
The InChIKey is JBGIZEXADVROCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O.C7H7Cl/c1-14(17-11-7-4-8-12-17)18(20-15(2)21)19-13-16-9-5-3-6-10-16;1-6-2-4-7(8)5-3-6/h3-12H,1,13H2,2H3,(H,19,20,21);2-5H,1H3.
What are the key properties of N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene?
N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene has a molecular weight of 404.94 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene is sourced from PubChem (CID 143534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).