N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C24H33ClN4O+2 — CID 7411859

IUPACN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)(C)c1ccc(/C=N\NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H31ClN4O/c1-24(2,3)21-8-4-19(5-9-21)16-26-27-23(30)18-29-14-12-28(13-15-29)17-20-6-10-22(25)11-7-20/h4-11,16H,12-15,17-18H2,1-3H3,(H,27,30)/p+2/b26-16-
InChIKeyIZKBEJOBGRNTSN-QQXSKIMKSA-P
MW429.01 g/mol
LogP1.07
Rot. Bonds6

About N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 7411859) has the molecular formula C24H33ClN4O+2 and a molecular weight of 429.01 g/mol. Its IUPAC name is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID7411859
Molecular FormulaC24H33ClN4O+2
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC NameN-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)(C)c1ccc(/C=N\NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C24H31ClN4O/c1-24(2,3)21-8-4-19(5-9-21)16-26-27-23(30)18-29-14-12-28(13-15-29)17-20-6-10-22(25)11-7-20/h4-11,16H,12-15,17-18H2,1-3H3,(H,27,30)/p+2/b26-16-
InChIKeyIZKBEJOBGRNTSN-QQXSKIMKSA-P
XLogP1.07
TPSA50.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 7759240
2-(4-tert-butylphenoxy)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5419819
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methylideneamino]acetamide
CID 3426300
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135851572
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6884401
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515666
N-[(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 1390261
2-(4-chloroanilino)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 690289
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5014358
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 7411859) is N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)(C)c1ccc(/C=N\NC(=O)C[NH+]2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is IZKBEJOBGRNTSN-QQXSKIMKSA-P. The full InChI is InChI=1S/C24H31ClN4O/c1-24(2,3)21-8-4-19(5-9-21)16-26-27-23(30)18-29-14-12-28(13-15-29)17-20-6-10-22(25)11-7-20/h4-11,16H,12-15,17-18H2,1-3H3,(H,27,30)/p+2/b26-16-.
What are the key properties of N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 429.01 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 7411859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).