2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde

C28H46N6O2S — CID 171105064

IUPAC2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde
SMILESC/C(=C/NC(C=O)C(C)(C)C)NN.CN1CCCC1C=O.CNC(C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C13H16N2S.C9H19N3O.C6H11NO/c1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13;1-7(12-10)5-11-8(6-13)9(2,3)4;1-7-4-2-3-6(7)5-8/h4-9,14H,1-3H3;5-6,8,11-12H,10H2,1-4H3;5-6H,2-4H2,1H3/b;7-5-;
InChIKeyIAZJPMPAFANHKW-IQGCDTTGSA-N
MW530.78 g/mol
LogP4.19
Rot. Bonds8

About 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde

2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde (PubChem CID 171105064) has the molecular formula C28H46N6O2S and a molecular weight of 530.78 g/mol. Its IUPAC name is 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde
PubChem CID171105064
Molecular FormulaC28H46N6O2S
Molecular Weight530.78 g/mol
Exact Mass530.34
IUPAC Name2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde
SMILESC/C(=C/NC(C=O)C(C)(C)C)NN.CN1CCCC1C=O.CNC(C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C13H16N2S.C9H19N3O.C6H11NO/c1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13;1-7(12-10)5-11-8(6-13)9(2,3)4;1-7-4-2-3-6(7)5-8/h4-9,14H,1-3H3;5-6,8,11-12H,10H2,1-4H3;5-6H,2-4H2,1H3/b;7-5-;
InChIKeyIAZJPMPAFANHKW-IQGCDTTGSA-N
XLogP4.19
TPSA112.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.78
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 162747695
formaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 163374182
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-2-piperidin-4-ylacetyl]pyrrolidine-2-carbaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 171105331
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
ethane;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;N,2,2-trimethylpropan-1-amine
CID 142464684
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine
CID 176555378
5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142390066
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471
3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde
CID 170575517

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde (CID 171105064) is 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde is C/C(=C/NC(C=O)C(C)(C)C)NN.CN1CCCC1C=O.CNC(C)c1ccc(-c2scnc2C)cc1.
What is the InChIKey of 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde?
The InChIKey is IAZJPMPAFANHKW-IQGCDTTGSA-N. The full InChI is InChI=1S/C13H16N2S.C9H19N3O.C6H11NO/c1-9(14-3)11-4-6-12(7-5-11)13-10(2)15-8-16-13;1-7(12-10)5-11-8(6-13)9(2,3)4;1-7-4-2-3-6(7)5-8/h4-9,14H,1-3H3;5-6,8,11-12H,10H2,1-4H3;5-6H,2-4H2,1H3/b;7-5-;.
What are the key properties of 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde?
2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 530.78 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-hydrazinylprop-1-enyl]amino]-3,3-dimethylbutanal;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;1-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 171105064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).