N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide

C27H27N3O2 — CID 11761693

IUPACN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide
SMILESCc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C27H27N3O2/c1-19-15-20(2)17-21(16-19)18-24(26(31)29-14-13-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,24-25H,14,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUHSPVUASELRRIQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.80
Rot. Bonds8

About N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide

N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide (PubChem CID 11761693) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide
PubChem CID11761693
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide
SMILESCc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C27H27N3O2/c1-19-15-20(2)17-21(16-19)18-24(26(31)29-14-13-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,24-25H,14,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUHSPVUASELRRIQ-UHFFFAOYSA-N
XLogP3.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide (CID 11761693) is N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide is Cc1cc(C)cc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The InChIKey is UHSPVUASELRRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-19-15-20(2)17-21(16-19)18-24(26(31)29-14-13-28)30-27(32)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,15-17,24-25H,14,18H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide has a molecular weight of 425.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2,2-diphenylacetyl)amino]propanamide is sourced from PubChem (CID 11761693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).