N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide

C17H27BrN4O — CID 123424637

IUPACN-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)N(C)CC/N=C(\CNC)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O/c1-5-15(20-3)17(23)22(4)11-10-21-16(12-19-2)13-6-8-14(18)9-7-13/h6-9,15,19-20H,5,10-12H2,1-4H3/b21-16+
InChIKeyHGOCVDHKNNEFNB-LTGZKZEYSA-N
MW383.33 g/mol
LogP1.91
Rot. Bonds9

About N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide

N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide (PubChem CID 123424637) has the molecular formula C17H27BrN4O and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide
PubChem CID123424637
Molecular FormulaC17H27BrN4O
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC NameN-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)N(C)CC/N=C(\CNC)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O/c1-5-15(20-3)17(23)22(4)11-10-21-16(12-19-2)13-6-8-14(18)9-7-13/h6-9,15,19-20H,5,10-12H2,1-4H3/b21-16+
InChIKeyHGOCVDHKNNEFNB-LTGZKZEYSA-N
XLogP1.91
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-[1-(4-Bromo-phenyl)-ethylamino]-4-methyl-pentanoic acid cyanomethyl-amide
CID 44403032
(2S)-N-[(3S)-1-[2-(4-bromophenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 57394212
cyclo[Leu-Leu-Val-Leu-N(Me)Phe(4-Br)]
CID 11181486
cyclo[Leu-N(Me)Leu-Val-Leu-Phe(4-Br)]
CID 11262444
cyclo[Leu-Leu-Val-N(Me)Leu-Phe(4-Br)]
CID 11308424
cyclo[Leu-Leu-N(Me)Val-Leu-Phe(4-Br)]
CID 11308425
cyclo[N(Me)Leu-Leu-Val-Leu-Phe(4-Br)]
CID 11411322
cyclo[Leu-Leu-Val-Leu-Phe(4-Br)]
CID 11273846
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide
CID 71598179
2-[acetyl(methyl)amino]-N-[(2S)-1-(2-bromophenyl)propan-2-yl]acetamide
CID 97087815
(S)-2-amino-N-((S)-1-((4-bromophenethyl)amino)-1-oxo-3-phenylpropan-2-yl)-N,3-dimethylbutanamide
CID 122201423
(S)-N-((S)-1-((4-bromophenethyl)amino)-3-methyl-1-oxobutan-2-yl)-2-((S)-2-((S)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamido)-N,3-dimethylbutanamido)-N,3-dimethylbutanamide
CID 122201424

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide?
The IUPAC name of N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide (CID 123424637) is N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide is CCC(NC)C(=O)N(C)CC/N=C(\CNC)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide?
The InChIKey is HGOCVDHKNNEFNB-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H27BrN4O/c1-5-15(20-3)17(23)22(4)11-10-21-16(12-19-2)13-6-8-14(18)9-7-13/h6-9,15,19-20H,5,10-12H2,1-4H3/b21-16+.
What are the key properties of N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide?
N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide has a molecular weight of 383.33 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-bromophenyl)-2-(methylamino)ethylidene]amino]ethyl]-N-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 123424637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).