3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one

C21H44N4O2 — CID 87989579

IUPAC3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(C)(CNCCCCCCN)CNC(C)(C)C(C)=O
InChIInChI=1S/C21H44N4O2/c1-17(26)19(3,4)24-15-21(7,16-25-20(5,6)18(2)27)14-23-13-11-9-8-10-12-22/h23-25H,8-16,22H2,1-7H3
InChIKeyFIBPSAGBIJGWCE-UHFFFAOYSA-N
MW384.61 g/mol
LogP2.02
Rot. Bonds16

About 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one

3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one (PubChem CID 87989579) has the molecular formula C21H44N4O2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
PubChem CID87989579
Molecular FormulaC21H44N4O2
Molecular Weight384.61 g/mol
Exact Mass384.35
IUPAC Name3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)NCC(C)(CNCCCCCCN)CNC(C)(C)C(C)=O
InChIInChI=1S/C21H44N4O2/c1-17(26)19(3,4)24-15-21(7,16-25-20(5,6)18(2)27)14-23-13-11-9-8-10-12-22/h23-25H,8-16,22H2,1-7H3
InChIKeyFIBPSAGBIJGWCE-UHFFFAOYSA-N
XLogP2.02
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one with MolForge

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Related Compounds

N,N'-bis(3-aminopropyl)-2-[(3-aminopropylamino)methyl]-2-methylpropane-1,3-diamine
CID 11007372
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
3-(3-aminopropylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644350
N'-(2,2,2-trifluoroethyl)hexane-1,6-diamine
CID 61150221
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
CID 87800600
N-(4-aminobutyl)acetamide;N-(5-aminopentyl)acetamide;N-(3-aminopropyl)acetamide
CID 161046106
1-(3-aminopropylamino)-2-methylpropan-2-ol;hydrochloride
CID 173290454
decasodium;N'-(6-aminohexyl)hexane-1,6-diamine;pentakis(methyl-dioxido-oxo-λ5-phosphane)
CID 91884765
tert-butyl N-[2-(3-aminopropylamino)-2,3-dimethylbutyl]carbamate
CID 107252640
ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
CID 19360445
N'-[3-[3-(ethylamino)propylamino]propyl]pentane-1,5-diamine;tetrahydrobromide
CID 162339984

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The IUPAC name of 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one (CID 87989579) is 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The canonical SMILES for 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one is CC(=O)C(C)(C)NCC(C)(CNCCCCCCN)CNC(C)(C)C(C)=O.
What is the InChIKey of 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
The InChIKey is FIBPSAGBIJGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O2/c1-17(26)19(3,4)24-15-21(7,16-25-20(5,6)18(2)27)14-23-13-11-9-8-10-12-22/h23-25H,8-16,22H2,1-7H3.
What are the key properties of 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one?
3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one has a molecular weight of 384.61 g/mol, XLogP of 2.02, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-aminohexylamino)methyl]-2-methyl-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-3-methylbutan-2-one is sourced from PubChem (CID 87989579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).