N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide

C26H30Cl2N6O3 — CID 153382605

IUPACN-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide
SMILES[H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(\N)C(=O)NC1CCN(Cc2cccc(NC(=O)CC)c2)CC1
InChIInChI=1S/C26H30Cl2N6O3/c1-2-22(35)31-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)32-26(37)24(30)21(14-29)33-25(36)23-19(27)7-4-8-20(23)28/h3-8,13-14,17,29H,2,9-12,15,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/b24-21+,29-14+
InChIKeyFRVYPDLVTQXSTP-DWLQZKIMSA-N
MW545.47 g/mol
LogP3.67
Rot. Bonds9

About N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide

N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide (PubChem CID 153382605) has the molecular formula C26H30Cl2N6O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide
PubChem CID153382605
Molecular FormulaC26H30Cl2N6O3
Molecular Weight545.47 g/mol
Exact Mass544.18
IUPAC NameN-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide
SMILES[H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(\N)C(=O)NC1CCN(Cc2cccc(NC(=O)CC)c2)CC1
InChIInChI=1S/C26H30Cl2N6O3/c1-2-22(35)31-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)32-26(37)24(30)21(14-29)33-25(36)23-19(27)7-4-8-20(23)28/h3-8,13-14,17,29H,2,9-12,15,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/b24-21+,29-14+
InChIKeyFRVYPDLVTQXSTP-DWLQZKIMSA-N
XLogP3.67
TPSA140.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[[3-(prop-2-enoylamino)phenyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155510494
N-[(1-benzylpiperidin-4-yl)carbamothioyl]propanamide
CID 17176578
1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55801497
2,6-dichloro-N-(1-propylpiperidin-4-yl)benzamide
CID 17249839
2-(methylamino)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 43704904
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 150513347
N-(3-ethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 119923733
2-(3-aminopyrrolidin-1-yl)-N-(3-ethylphenyl)acetamide
CID 62067698
1-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 118521952
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
CID 119872315

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide (CID 153382605) is N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide is [H]/N=C/C(NC(=O)c1c(Cl)cccc1Cl)=C(\N)C(=O)NC1CCN(Cc2cccc(NC(=O)CC)c2)CC1.
What is the InChIKey of N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide?
The InChIKey is FRVYPDLVTQXSTP-DWLQZKIMSA-N. The full InChI is InChI=1S/C26H30Cl2N6O3/c1-2-22(35)31-18-6-3-5-16(13-18)15-34-11-9-17(10-12-34)32-26(37)24(30)21(14-29)33-25(36)23-19(27)7-4-8-20(23)28/h3-8,13-14,17,29H,2,9-12,15,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/b24-21+,29-14+.
What are the key properties of N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide?
N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide has a molecular weight of 545.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 153382605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).