(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine

C24H44ClN7O2 — CID 142882731

IUPAC(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine
SMILESCC(C)(C)CCCC=O.CN.CN(C)C/C=C\CC(=O)NCc1cc(Cl)ccc1N(N)/C=N\N
InChIInChI=1S/C15H23ClN6O.C8H16O.CH5N/c1-21(2)8-4-3-5-15(23)19-10-12-9-13(16)6-7-14(12)22(18)11-20-17;1-8(2,3)6-4-5-7-9;1-2/h3-4,6-7,9,11H,5,8,10,17-18H2,1-2H3,(H,19,23);7H,4-6H2,1-3H3;2H2,1H3/b4-3-,20-11-;;
InChIKeyCRFDJKATTLNGOP-WMIIZXITSA-N
MW498.12 g/mol
LogP3.02
Rot. Bonds11

About (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine

(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine (PubChem CID 142882731) has the molecular formula C24H44ClN7O2 and a molecular weight of 498.12 g/mol. Its IUPAC name is (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine.

Molecular Properties

Compound Name(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine
PubChem CID142882731
Molecular FormulaC24H44ClN7O2
Molecular Weight498.12 g/mol
Exact Mass497.32
IUPAC Name(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine
SMILESCC(C)(C)CCCC=O.CN.CN(C)C/C=C\CC(=O)NCc1cc(Cl)ccc1N(N)/C=N\N
InChIInChI=1S/C15H23ClN6O.C8H16O.CH5N/c1-21(2)8-4-3-5-15(23)19-10-12-9-13(16)6-7-14(12)22(18)11-20-17;1-8(2,3)6-4-5-7-9;1-2/h3-4,6-7,9,11H,5,8,10,17-18H2,1-2H3,(H,19,23);7H,4-6H2,1-3H3;2H2,1H3/b4-3-,20-11-;;
InChIKeyCRFDJKATTLNGOP-WMIIZXITSA-N
XLogP3.02
TPSA143.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.12
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 115761650
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2-[4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]acetamide
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4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
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2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
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CID 115176410
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
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CID 82110368

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine?
The IUPAC name of (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine (CID 142882731) is (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine.
What is the SMILES notation for (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine?
The canonical SMILES for (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine is CC(C)(C)CCCC=O.CN.CN(C)C/C=C\CC(=O)NCc1cc(Cl)ccc1N(N)/C=N\N.
What is the InChIKey of (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine?
The InChIKey is CRFDJKATTLNGOP-WMIIZXITSA-N. The full InChI is InChI=1S/C15H23ClN6O.C8H16O.CH5N/c1-21(2)8-4-3-5-15(23)19-10-12-9-13(16)6-7-14(12)22(18)11-20-17;1-8(2,3)6-4-5-7-9;1-2/h3-4,6-7,9,11H,5,8,10,17-18H2,1-2H3,(H,19,23);7H,4-6H2,1-3H3;2H2,1H3/b4-3-,20-11-;;.
What are the key properties of (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine?
(Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine has a molecular weight of 498.12 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]methyl]-5-(dimethylamino)pent-3-enamide;5,5-dimethylhexanal;methanamine is sourced from PubChem (CID 142882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).