benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)

C31H48N2O4 — CID 157207062

IUPACbenzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)
SMILESC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.CCNC.O=C(O)c1ccccc1
InChIInChI=1S/2C8H8O.C7H6O2.C3H9N.C2H7N.C2H6.CH4/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-2-3;1-2;/h2*2-6H,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;2-3H2,1H3;1-2H3;1H4
InChIKeyARMBAGWMPHKCEJ-UHFFFAOYSA-N
MW512.74 g/mol
LogP7.02
Rot. Bonds4

About benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)

benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone) (PubChem CID 157207062) has the molecular formula C31H48N2O4 and a molecular weight of 512.74 g/mol. Its IUPAC name is benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone).

Molecular Properties

Compound Namebenzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)
PubChem CID157207062
Molecular FormulaC31H48N2O4
Molecular Weight512.74 g/mol
Exact Mass512.36
IUPAC Namebenzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)
SMILESC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.CCNC.O=C(O)c1ccccc1
InChIInChI=1S/2C8H8O.C7H6O2.C3H9N.C2H7N.C2H6.CH4/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-2-3;1-2;/h2*2-6H,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;2-3H2,1H3;1-2H3;1H4
InChIKeyARMBAGWMPHKCEJ-UHFFFAOYSA-N
XLogP7.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzoic acid;ethanamine;ethane;bis(1-phenylethanone)
CID 161498622
ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199
ethane;1-phenylethanone;2,2,3,3-tetramethylbutane
CID 157312693
ethane;2-(18F)fluoroethanethiol;(18F)fluoromethanethiol;1-phenylethanone
CID 158020784
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
benzoic acid;methanamine
CID 158244769
4-acetyl(11C)benzoic acid
CID 11205952
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)?
The IUPAC name of benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone) (CID 157207062) is benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone).
What is the SMILES notation for benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)?
The canonical SMILES for benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone) is C.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.CCNC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)?
The InChIKey is ARMBAGWMPHKCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O.C7H6O2.C3H9N.C2H7N.C2H6.CH4/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-2-3;1-2;/h2*2-6H,1H3;1-5H,(H,8,9);4H,3H2,1-2H3;2-3H2,1H3;1-2H3;1H4.
What are the key properties of benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone)?
benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone) has a molecular weight of 512.74 g/mol, XLogP of 7.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethanamine;ethane;methane;N-methylethanamine;bis(1-phenylethanone) is sourced from PubChem (CID 157207062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).