ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate

C39H53N3O6 — CID 171628523

IUPACethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate
SMILESC=C(/C=C/C(=O)OC)C(=O)CCc1ccc(C(C)=O)cc1C(=O)NC(C)c1cc(CCCCOCCC)cc2ccccc12.CC.NN
InChIInChI=1S/C37H43NO6.C2H6.H4N2/c1-6-20-44-21-10-9-11-28-22-31-12-7-8-13-32(31)33(23-28)26(3)38-37(42)34-24-30(27(4)39)16-15-29(34)17-18-35(40)25(2)14-19-36(41)43-5;2*1-2/h7-8,12-16,19,22-24,26H,2,6,9-11,17-18,20-21H2,1,3-5H3,(H,38,42);1-2H3;1-2H2/b19-14+;;
InChIKeyMVZZYLAQHYMASK-ZWXFCGGNSA-N
MW659.87 g/mol
LogP6.91
Rot. Bonds17

About ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate

ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate (PubChem CID 171628523) has the molecular formula C39H53N3O6 and a molecular weight of 659.87 g/mol. Its IUPAC name is ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate.

Molecular Properties

Compound Nameethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate
PubChem CID171628523
Molecular FormulaC39H53N3O6
Molecular Weight659.87 g/mol
Exact Mass659.39
IUPAC Nameethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate
SMILESC=C(/C=C/C(=O)OC)C(=O)CCc1ccc(C(C)=O)cc1C(=O)NC(C)c1cc(CCCCOCCC)cc2ccccc12.CC.NN
InChIInChI=1S/C37H43NO6.C2H6.H4N2/c1-6-20-44-21-10-9-11-28-22-31-12-7-8-13-32(31)33(23-28)26(3)38-37(42)34-24-30(27(4)39)16-15-29(34)17-18-35(40)25(2)14-19-36(41)43-5;2*1-2/h7-8,12-16,19,22-24,26H,2,6,9-11,17-18,20-21H2,1,3-5H3,(H,38,42);1-2H3;1-2H2/b19-14+;;
InChIKeyMVZZYLAQHYMASK-ZWXFCGGNSA-N
XLogP6.91
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrazine;methyl (E)-7-[2-formyl-4-(hydroxyamino)phenyl]-4,5-dioxohept-2-enoate;N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
CID 171628467
methyl 4-[2-[3-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 172875329
methyl (E)-4-[2-[3-[4-(1-methylpiperidin-4-yl)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]-4-oxobut-2-enoate
CID 170590943
N-methyl-1-(3-pentylnaphthalen-1-yl)ethanamine
CID 171628469
2-butyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-(2,3,4,5,6-pentafluorophenoxy)benzamide
CID 142214069
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
methyl 3-[2-[1-[3-(1-methylpyrazol-4-yl)naphthalen-1-yl]ethylcarbamoyl]phenyl]propanoate
CID 171792121
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
5-ethyl-2-methyl-N-[1-[3-[(E)-1-(4-oxopentylamino)prop-1-en-2-yl]naphthalen-1-yl]ethyl]benzamide;methane
CID 171628493
2-(2-aminoethyl)-N-(1-naphthalen-1-ylethyl)benzamide;hydrochloride
CID 170337610
N-[(1R)-1-naphthalen-1-ylethyl]-2-[3-oxo-3-(2-prop-2-enoylhydrazinyl)propyl]benzamide
CID 170337643
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320

Frequently Asked Questions

What is the IUPAC name of ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate?
The IUPAC name of ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate (CID 171628523) is ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate.
What is the SMILES notation for ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate?
The canonical SMILES for ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate is C=C(/C=C/C(=O)OC)C(=O)CCc1ccc(C(C)=O)cc1C(=O)NC(C)c1cc(CCCCOCCC)cc2ccccc12.CC.NN.
What is the InChIKey of ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate?
The InChIKey is MVZZYLAQHYMASK-ZWXFCGGNSA-N. The full InChI is InChI=1S/C37H43NO6.C2H6.H4N2/c1-6-20-44-21-10-9-11-28-22-31-12-7-8-13-32(31)33(23-28)26(3)38-37(42)34-24-30(27(4)39)16-15-29(34)17-18-35(40)25(2)14-19-36(41)43-5;2*1-2/h7-8,12-16,19,22-24,26H,2,6,9-11,17-18,20-21H2,1,3-5H3,(H,38,42);1-2H3;1-2H2/b19-14+;;.
What are the key properties of ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate?
ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate has a molecular weight of 659.87 g/mol, XLogP of 6.91, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydrazine;methyl (E)-7-[4-acetyl-2-[1-[3-(4-propoxybutyl)naphthalen-1-yl]ethylcarbamoyl]phenyl]-4-methylidene-5-oxohept-2-enoate is sourced from PubChem (CID 171628523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).