N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen

C21H26N4O — CID 164857933

IUPACN-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen
SMILESCOCC/N=C/C(=N\N)c1ccc(C#CCNc2ccccc2)cc1C.[H][H]
InChIInChI=1S/C21H24N4O.H2/c1-17-15-18(7-6-12-24-19-8-4-3-5-9-19)10-11-20(17)21(25-22)16-23-13-14-26-2;/h3-5,8-11,15-16,24H,12-14,22H2,1-2H3;1H/b23-16+,25-21+;
InChIKeyGJDAPWWBWNWWQI-DPFJVXDASA-N
MW350.47 g/mol
LogP3.08
Rot. Bonds7

About N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen

N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen (PubChem CID 164857933) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen.

Molecular Properties

Compound NameN-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen
PubChem CID164857933
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen
SMILESCOCC/N=C/C(=N\N)c1ccc(C#CCNc2ccccc2)cc1C.[H][H]
InChIInChI=1S/C21H24N4O.H2/c1-17-15-18(7-6-12-24-19-8-4-3-5-9-19)10-11-20(17)21(25-22)16-23-13-14-26-2;/h3-5,8-11,15-16,24H,12-14,22H2,1-2H3;1H/b23-16+,25-21+;
InChIKeyGJDAPWWBWNWWQI-DPFJVXDASA-N
XLogP3.08
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-ylmethyl)ethanimine
CID 164857841
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
CID 22241133
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen?
The IUPAC name of N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen (CID 164857933) is N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen.
What is the SMILES notation for N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen?
The canonical SMILES for N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen is COCC/N=C/C(=N\N)c1ccc(C#CCNc2ccccc2)cc1C.[H][H].
What is the InChIKey of N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen?
The InChIKey is GJDAPWWBWNWWQI-DPFJVXDASA-N. The full InChI is InChI=1S/C21H24N4O.H2/c1-17-15-18(7-6-12-24-19-8-4-3-5-9-19)10-11-20(17)21(25-22)16-23-13-14-26-2;/h3-5,8-11,15-16,24H,12-14,22H2,1-2H3;1H/b23-16+,25-21+;.
What are the key properties of N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen?
N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen has a molecular weight of 350.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(2-methoxyethylimino)ethanehydrazonoyl]-3-methylphenyl]prop-2-ynyl]aniline;molecular hydrogen is sourced from PubChem (CID 164857933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).