4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide

C24H25Cl2N5O — CID 142270772

IUPAC4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
SMILESNCCC(C(=O)Nc1ccc(N)c(/C(N)=N/Cc2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2N5O/c25-20-8-6-16(12-21(20)26)18(10-11-27)24(32)31-17-7-9-22(28)19(13-17)23(29)30-14-15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14,27-28H2,(H2,29,30)(H,31,32)
InChIKeyZRJNXIYFWSGVDL-UHFFFAOYSA-N
MW470.40 g/mol
LogP4.55
Rot. Bonds8

About 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide (PubChem CID 142270772) has the molecular formula C24H25Cl2N5O and a molecular weight of 470.40 g/mol. Its IUPAC name is 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
PubChem CID142270772
Molecular FormulaC24H25Cl2N5O
Molecular Weight470.40 g/mol
Exact Mass469.14
IUPAC Name4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
SMILESNCCC(C(=O)Nc1ccc(N)c(/C(N)=N/Cc2ccccc2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H25Cl2N5O/c25-20-8-6-16(12-21(20)26)18(10-11-27)24(32)31-17-7-9-22(28)19(13-17)23(29)30-14-15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14,27-28H2,(H2,29,30)(H,31,32)
InChIKeyZRJNXIYFWSGVDL-UHFFFAOYSA-N
XLogP4.55
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-amino-3-[amino-(3-chloroanilino)methyl]phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270984
N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-(trifluoromethyl)benzamide
CID 171926033
4-amino-2-(3,4-dichlorophenyl)-N-[3-(phenylcarbamoylamino)-1H-indazol-5-yl]butanamide
CID 10239139
2-chloro-5-(2-phenylbutanoylamino)benzamide
CID 42949295
4-amino-N-[4-amino-3-(2-chlorophenyl)-5-methanimidoylphenyl]-2-(3,4-dichlorophenyl)butanamide
CID 88964448
4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
CID 23570856
5-amino-3-(3,4-dichlorophenyl)pentan-2-one
CID 142270867
(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
CID 142270706
3-[[amino-[2-amino-5-[[4-amino-2-(3-methoxyphenyl)butanoyl]amino]phenyl]methylidene]amino]benzamide
CID 142270647
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
CID 88964807
4-amino-N-[3-(4-bromoanilino)-1H-indazol-5-yl]-2-(3,4-dichlorophenyl)butanamide
CID 10152751
4-amino-N-[4-amino-3-(C,N-dimethylcarbonimidoyl)phenyl]-2-(3,4-dichloro-2-methoxyphenyl)butanamide
CID 88964506

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide?
The IUPAC name of 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide (CID 142270772) is 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide.
What is the SMILES notation for 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide?
The canonical SMILES for 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide is NCCC(C(=O)Nc1ccc(N)c(/C(N)=N/Cc2ccccc2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide?
The InChIKey is ZRJNXIYFWSGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O/c25-20-8-6-16(12-21(20)26)18(10-11-27)24(32)31-17-7-9-22(28)19(13-17)23(29)30-14-15-4-2-1-3-5-15/h1-9,12-13,18H,10-11,14,27-28H2,(H2,29,30)(H,31,32).
What are the key properties of 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide?
4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide has a molecular weight of 470.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide is sourced from PubChem (CID 142270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).