acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide

C22H57N3O3 — CID 167598192

IUPACacetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide
SMILESC.C.C.CC(=O)O.CCC(C)CN.CCC(C)CN.CCC(C)CNC(C)=O
InChIInChI=1S/C7H15NO.2C5H13N.C2H4O2.3CH4/c1-4-6(2)5-8-7(3)9;2*1-3-5(2)4-6;1-2(3)4;;;/h6H,4-5H2,1-3H3,(H,8,9);2*5H,3-4,6H2,1-2H3;1H3,(H,3,4);3*1H4
InChIKeyFGTZKRJFALLTLK-UHFFFAOYSA-N
MW411.72 g/mol
LogP5.15
Rot. Bonds7

About acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide

acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide (PubChem CID 167598192) has the molecular formula C22H57N3O3 and a molecular weight of 411.72 g/mol. Its IUPAC name is acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide.

Molecular Properties

Compound Nameacetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide
PubChem CID167598192
Molecular FormulaC22H57N3O3
Molecular Weight411.72 g/mol
Exact Mass411.44
IUPAC Nameacetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide
SMILESC.C.C.CC(=O)O.CCC(C)CN.CCC(C)CN.CCC(C)CNC(C)=O
InChIInChI=1S/C7H15NO.2C5H13N.C2H4O2.3CH4/c1-4-6(2)5-8-7(3)9;2*1-3-5(2)4-6;1-2(3)4;;;/h6H,4-5H2,1-3H3,(H,8,9);2*5H,3-4,6H2,1-2H3;1H3,(H,3,4);3*1H4
InChIKeyFGTZKRJFALLTLK-UHFFFAOYSA-N
XLogP5.15
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamido-2-methylpropyl)acetamide
CID 20588188
[(2S)-2-methylbutyl]carbamic acid
CID 147069594
2-(aminomethyl)-N-(2-methylbutyl)butanamide
CID 62691581
2-methylpropan-1-amine;N-(2-methylpropyl)acetamide
CID 161466003
2-methylbutylurea
CID 22179633
N-(3-amino-2-methylpropyl)-2-methylbutanamide
CID 62666098
2-(2-methylbutylamino)-2-oxoacetic acid
CID 62693347
(2S)-2-amino-N-(2-methylbutyl)propanamide
CID 59620908
3-(3-amino-2-methylpropyl)-1,1-diethylurea
CID 79154789
3-amino-2-methoxy-N-(2-methylbutyl)propanamide
CID 106112770
3-(acetamidomethyl)-5-methylheptanoic acid
CID 11333384
2-methylbutylcarbamothioic S-acid
CID 87545764

Frequently Asked Questions

What is the IUPAC name of acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide?
The IUPAC name of acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide (CID 167598192) is acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide.
What is the SMILES notation for acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide?
The canonical SMILES for acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide is C.C.C.CC(=O)O.CCC(C)CN.CCC(C)CN.CCC(C)CNC(C)=O.
What is the InChIKey of acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide?
The InChIKey is FGTZKRJFALLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.2C5H13N.C2H4O2.3CH4/c1-4-6(2)5-8-7(3)9;2*1-3-5(2)4-6;1-2(3)4;;;/h6H,4-5H2,1-3H3,(H,8,9);2*5H,3-4,6H2,1-2H3;1H3,(H,3,4);3*1H4.
What are the key properties of acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide?
acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide has a molecular weight of 411.72 g/mol, XLogP of 5.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methane;bis(2-methylbutan-1-amine);N-(2-methylbutyl)acetamide is sourced from PubChem (CID 167598192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).