N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide

C22H42N4O2 — CID 54264997

IUPACN-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide
SMILESCCCCNC(=O)C/C(C)=N/CCCCCC/N=C(\C)CC(=O)NCCCC
InChIInChI=1S/C22H42N4O2/c1-5-7-13-25-21(27)17-19(3)23-15-11-9-10-12-16-24-20(4)18-22(28)26-14-8-6-2/h5-18H2,1-4H3,(H,25,27)(H,26,28)/b23-19+,24-20+
InChIKeyRGDKOEWITDLTQM-BLVCXSLXSA-N
MW394.60 g/mol
LogP4.08
Rot. Bonds17

About N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide

N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide (PubChem CID 54264997) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide.

Molecular Properties

Compound NameN-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide
PubChem CID54264997
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC NameN-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide
SMILESCCCCNC(=O)C/C(C)=N/CCCCCC/N=C(\C)CC(=O)NCCCC
InChIInChI=1S/C22H42N4O2/c1-5-7-13-25-21(27)17-19(3)23-15-11-9-10-12-16-24-20(4)18-22(28)26-14-8-6-2/h5-18H2,1-4H3,(H,25,27)(H,26,28)/b23-19+,24-20+
InChIKeyRGDKOEWITDLTQM-BLVCXSLXSA-N
XLogP4.08
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-(Carbonylbis((ethylimino)ethane-1,2-diyl))distearamide
CID 44146856
N,N'-(Ethane-1,2-diylbis((acetylimino)ethane-2,1-diyl))bishexadecan-1-amide
CID 44151789
N,N'-(Ethane-1,2-diylbis((acetylimino)ethane-1,2-diyl))distearamide
CID 44152941
4-tetradecylaminoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 13146516
4-dodecylaminoethyl-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 13187236
3-imino-N-[12-(3-iminobutanoylamino)dodecyl]butanamide
CID 53667922
3-imino-N-[4-(3-iminobutanoylamino)butyl]butanamide
CID 53788926
4-[2-(docosylamino)ethyl]-7-methyl-3,6-dihydro-2H-1,4-diazepin-5-one
CID 53808628
3-imino-N-[6-(3-iminobutanoylamino)hexyl]butanamide
CID 53943234
5-[3-(Dodecylamino)propyl]-8-methyl-2,3,4,7-tetrahydro-1,5-diazocin-6-one
CID 53978498
3-imino-N-[6-(3-iminobutanoylamino)-3,3,5-trimethylhexyl]butanamide
CID 54089084
N-hexyl-3-iminobutanamide
CID 54137276

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide?
The IUPAC name of N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide (CID 54264997) is N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide.
What is the SMILES notation for N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide?
The canonical SMILES for N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide is CCCCNC(=O)C/C(C)=N/CCCCCC/N=C(\C)CC(=O)NCCCC.
What is the InChIKey of N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide?
The InChIKey is RGDKOEWITDLTQM-BLVCXSLXSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-5-7-13-25-21(27)17-19(3)23-15-11-9-10-12-16-24-20(4)18-22(28)26-14-8-6-2/h5-18H2,1-4H3,(H,25,27)(H,26,28)/b23-19+,24-20+.
What are the key properties of N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide?
N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide has a molecular weight of 394.60 g/mol, XLogP of 4.08, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[6-[[4-(butylamino)-4-oxobutan-2-ylidene]amino]hexylimino]butanamide is sourced from PubChem (CID 54264997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).