benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane

C37H74N2O3 — CID 158129422

IUPACbenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane
SMILESC.C.CCC.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.2C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;2*1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;2*3H2,1-2H3;2*1H4
InChIKeyFSOXBRXZVUGJHY-UHFFFAOYSA-N
MW595.01 g/mol
LogP10.60
Rot. Bonds6

About benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane

benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane (PubChem CID 158129422) has the molecular formula C37H74N2O3 and a molecular weight of 595.01 g/mol. Its IUPAC name is benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane.

Molecular Properties

Compound Namebenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane
PubChem CID158129422
Molecular FormulaC37H74N2O3
Molecular Weight595.01 g/mol
Exact Mass594.57
IUPAC Namebenzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane
SMILESC.C.CCC.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.2C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;2*1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;2*3H2,1-2H3;2*1H4
InChIKeyFSOXBRXZVUGJHY-UHFFFAOYSA-N
XLogP10.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzene;methanol;N-(3-oxobutan-2-yl)propanamide
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benzene;ethane;N-ethylacetamide
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benzene;N-ethylpropanamide;propane
CID 90906945
benzene;N-methylacetamide;methylurea;propane
CID 91073414

Frequently Asked Questions

What is the IUPAC name of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane?
The IUPAC name of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane (CID 158129422) is benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane.
What is the SMILES notation for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane?
The canonical SMILES for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane is C.C.CCC.CCC.CCC(=O)CC.CCC(C)=O.CCNC.CCNC(=O)CC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane?
The InChIKey is FSOXBRXZVUGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C5H11NO.C5H10O.C4H8O.C3H9N.2C3H8.2CH4/c2*1-2-4-6-5-3-1;1-3-5(7)6-4-2;1-3-5(6)4-2;1-3-4(2)5;1-3-4-2;2*1-3-2;;/h2*1-6H;3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3H2,1-2H3;4H,3H2,1-2H3;2*3H2,1-2H3;2*1H4.
What are the key properties of benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane?
benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane has a molecular weight of 595.01 g/mol, XLogP of 10.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butan-2-one;N-ethylpropanamide;methane;N-methylethanamine;pentan-3-one;propane is sourced from PubChem (CID 158129422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).