ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene

C36H54N2O2 — CID 178174513

IUPACethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene
SMILESC=CC.C=CCC(CCC)N(C)c1cccc(C(=O)N[C@H](CCC(=O)CC)c2cccc3ccccc23)c1.CC.[H][H].[H][H]
InChIInChI=1S/C31H38N2O2.C3H6.C2H6.2H2/c1-5-12-25(13-6-2)33(4)26-17-10-16-24(22-26)31(35)32-30(21-20-27(34)7-3)29-19-11-15-23-14-8-9-18-28(23)29;1-3-2;1-2;;/h5,8-11,14-19,22,25,30H,1,6-7,12-13,20-21H2,2-4H3,(H,32,35);3H,1H2,2H3;1-2H3;2*1H/t25?,30-;;;;/m1..../s1
InChIKeyPYBTZYUONIQYOX-LTUMJRSLSA-N
MW546.84 g/mol
LogP9.96
Rot. Bonds13

About ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene

ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene (PubChem CID 178174513) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene.

Molecular Properties

Compound Nameethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene
PubChem CID178174513
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Nameethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene
SMILESC=CC.C=CCC(CCC)N(C)c1cccc(C(=O)N[C@H](CCC(=O)CC)c2cccc3ccccc23)c1.CC.[H][H].[H][H]
InChIInChI=1S/C31H38N2O2.C3H6.C2H6.2H2/c1-5-12-25(13-6-2)33(4)26-17-10-16-24(22-26)31(35)32-30(21-20-27(34)7-3)29-19-11-15-23-14-8-9-18-28(23)29;1-3-2;1-2;;/h5,8-11,14-19,22,25,30H,1,6-7,12-13,20-21H2,2-4H3,(H,32,35);3H,1H2,2H3;1-2H3;2*1H/t25?,30-;;;;/m1..../s1
InChIKeyPYBTZYUONIQYOX-LTUMJRSLSA-N
XLogP9.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[hept-1-en-4-yl(methyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 178174489
3-methyl-N-[(1R)-1-naphthalen-1-yl-4-oxopentyl]benzamide;molecular hydrogen;propane
CID 178174542
N-[(1R)-1-naphthalen-1-ylbutyl]acetamide
CID 101232635
N-[2-[[(1S)-3-hydroxy-1-naphthalen-1-ylpropyl]amino]-2-oxoethyl]-N-methylprop-2-enamide
CID 166411654
3-[benzenesulfonyl(methyl)amino]-N-pentan-2-ylbenzamide
CID 132654285
N-hept-1-en-4-yl-N-phenylhydroxylamine
CID 134935898
3-[methyl(methylsulfonyl)amino]-N-[(2R)-pentan-2-yl]benzamide
CID 95119363
N-benzhydryl-3-[ethylsulfonyl(methyl)amino]benzamide
CID 100786033
ethane;3-[ethenyl-[(E)-ethylideneamino]amino]-N-ethylbenzamide
CID 142945288
N-(1-naphthalen-1-ylethyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853062
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461

Frequently Asked Questions

What is the IUPAC name of ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene?
The IUPAC name of ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene (CID 178174513) is ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene.
What is the SMILES notation for ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene?
The canonical SMILES for ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene is C=CC.C=CCC(CCC)N(C)c1cccc(C(=O)N[C@H](CCC(=O)CC)c2cccc3ccccc23)c1.CC.[H][H].[H][H].
What is the InChIKey of ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene?
The InChIKey is PYBTZYUONIQYOX-LTUMJRSLSA-N. The full InChI is InChI=1S/C31H38N2O2.C3H6.C2H6.2H2/c1-5-12-25(13-6-2)33(4)26-17-10-16-24(22-26)31(35)32-30(21-20-27(34)7-3)29-19-11-15-23-14-8-9-18-28(23)29;1-3-2;1-2;;/h5,8-11,14-19,22,25,30H,1,6-7,12-13,20-21H2,2-4H3,(H,32,35);3H,1H2,2H3;1-2H3;2*1H/t25?,30-;;;;/m1..../s1.
What are the key properties of ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene?
ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene has a molecular weight of 546.84 g/mol, XLogP of 9.96, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[hept-1-en-4-yl(methyl)amino]-N-[(1R)-1-naphthalen-1-yl-4-oxohexyl]benzamide;molecular hydrogen;prop-1-ene is sourced from PubChem (CID 178174513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).