(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

C26H25Cl2N3O2 — CID 27877587

IUPAC(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C26H25Cl2N3O2/c1-17(2)24(26(33)31-29-16-20-14-9-15-21(27)23(20)28)30-25(32)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22,24H,1-2H3,(H,30,32)(H,31,33)/b29-16-/t24-/m0/s1
InChIKeyNPXJDTKKPHTPDO-ABZYITTCSA-N
MW482.41 g/mol
LogP5.42
Rot. Bonds8

About (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide

(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (PubChem CID 27877587) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
PubChem CID27877587
Molecular FormulaC26H25Cl2N3O2
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C26H25Cl2N3O2/c1-17(2)24(26(33)31-29-16-20-14-9-15-21(27)23(20)28)30-25(32)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22,24H,1-2H3,(H,30,32)(H,31,33)/b29-16-/t24-/m0/s1
InChIKeyNPXJDTKKPHTPDO-ABZYITTCSA-N
XLogP5.42
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.42
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

N-[(4-chlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 3130697
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]acetamide
CID 6294643
N'-[(Z)-(2,3-dichlorophenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351462
2-[(2,2-diphenylacetyl)amino]-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylbutanamide
CID 3130698
4-chloro-N-[1-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367370
2-chloro-N-[3-methyl-1-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3411659
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanamide
CID 136720882
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-4-propan-2-ylbenzamide
CID 6874265
N-[(E)-(2,3-dichlorophenyl)methylideneamino]propanamide
CID 154646210
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-naphthalen-1-yloxypropanamide
CID 56694783
2-(4-bromophenoxy)-N-[(2,3-dichlorophenyl)methylideneamino]propanamide
CID 4671273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide (CID 27877587) is (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N/N=C\c1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
The InChIKey is NPXJDTKKPHTPDO-ABZYITTCSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c1-17(2)24(26(33)31-29-16-20-14-9-15-21(27)23(20)28)30-25(32)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-17,22,24H,1-2H3,(H,30,32)(H,31,33)/b29-16-/t24-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide?
(2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide has a molecular weight of 482.41 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide is sourced from PubChem (CID 27877587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).