N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

C26H26ClN3O2 — CID 3130697

IUPACN-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O2/c1-18(2)24(26(32)30-28-17-19-13-15-22(27)16-14-19)29-25(31)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18,23-24H,1-2H3,(H,29,31)(H,30,32)
InChIKeyOWGCCIPYXOBCPU-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.76
Rot. Bonds8

About N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (PubChem CID 3130697) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
PubChem CID3130697
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN3O2/c1-18(2)24(26(32)30-28-17-19-13-15-22(27)16-14-19)29-25(31)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18,23-24H,1-2H3,(H,29,31)(H,30,32)
InChIKeyOWGCCIPYXOBCPU-UHFFFAOYSA-N
XLogP4.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 27877587
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-2-phenylacetamide
CID 126210762
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 5414429
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
CID 3130698
N-[(4-bromophenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462678
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4532278

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (CID 3130697) is N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is CC(C)C(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NN=Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The InChIKey is OWGCCIPYXOBCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-18(2)24(26(32)30-28-17-19-13-15-22(27)16-14-19)29-25(31)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-18,23-24H,1-2H3,(H,29,31)(H,30,32).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide has a molecular weight of 447.97 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is sourced from PubChem (CID 3130697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).