N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide

C30H39N3O3 — CID 66996710

IUPACN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide
SMILESCCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN(C)C2CCCCC2)cc1)C(=O)C(N)=O
InChIInChI=1S/C30H39N3O3/c1-3-4-14-27(28(34)29(31)35)32-30(36)26-13-9-8-10-24(26)20-19-22-15-17-23(18-16-22)21-33(2)25-11-6-5-7-12-25/h8-10,13,15-20,25,27H,3-7,11-12,14,21H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyAHPSLYJYDFELGQ-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.96
Rot. Bonds12

About N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide

N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide (PubChem CID 66996710) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide
PubChem CID66996710
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC NameN-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide
SMILESCCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN(C)C2CCCCC2)cc1)C(=O)C(N)=O
InChIInChI=1S/C30H39N3O3/c1-3-4-14-27(28(34)29(31)35)32-30(36)26-13-9-8-10-24(26)20-19-22-15-17-23(18-16-22)21-33(2)25-11-6-5-7-12-25/h8-10,13,15-20,25,27H,3-7,11-12,14,21H2,1-2H3,(H2,31,35)(H,32,36)
InChIKeyAHPSLYJYDFELGQ-UHFFFAOYSA-N
XLogP4.96
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide?
The IUPAC name of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide (CID 66996710) is N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide is CCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN(C)C2CCCCC2)cc1)C(=O)C(N)=O.
What is the InChIKey of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide?
The InChIKey is AHPSLYJYDFELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-4-14-27(28(34)29(31)35)32-30(36)26-13-9-8-10-24(26)20-19-22-15-17-23(18-16-22)21-33(2)25-11-6-5-7-12-25/h8-10,13,15-20,25,27H,3-7,11-12,14,21H2,1-2H3,(H2,31,35)(H,32,36).
What are the key properties of N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide?
N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide has a molecular weight of 489.66 g/mol, XLogP of 4.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 66996710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).