N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene

C26H36ClN3O2 — CID 143478503

IUPACN-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene
SMILESC=C(C(O)C(C)C(=O)NCCCCl)N1CCN(c2ccccc2)CC1.Cc1ccccc1
InChIInChI=1S/C19H28ClN3O2.C7H8/c1-15(19(25)21-10-6-9-20)18(24)16(2)22-11-13-23(14-12-22)17-7-4-3-5-8-17;1-7-5-3-2-4-6-7/h3-5,7-8,15,18,24H,2,6,9-14H2,1H3,(H,21,25);2-6H,1H3
InChIKeyWCEOJMXNOYRJOS-UHFFFAOYSA-N
MW458.05 g/mol
LogP4.06
Rot. Bonds8

About N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene

N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene (PubChem CID 143478503) has the molecular formula C26H36ClN3O2 and a molecular weight of 458.05 g/mol. Its IUPAC name is N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene.

Molecular Properties

Compound NameN-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene
PubChem CID143478503
Molecular FormulaC26H36ClN3O2
Molecular Weight458.05 g/mol
Exact Mass457.25
IUPAC NameN-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene
SMILESC=C(C(O)C(C)C(=O)NCCCCl)N1CCN(c2ccccc2)CC1.Cc1ccccc1
InChIInChI=1S/C19H28ClN3O2.C7H8/c1-15(19(25)21-10-6-9-20)18(24)16(2)22-11-13-23(14-12-22)17-7-4-3-5-8-17;1-7-5-3-2-4-6-7/h3-5,7-8,15,18,24H,2,6,9-14H2,1H3,(H,21,25);2-6H,1H3
InChIKeyWCEOJMXNOYRJOS-UHFFFAOYSA-N
XLogP4.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxo-N-(3-phenylpropyl)acetamide
CID 108986075
2-(4-methylphenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 42224572
2-(2,6-diethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002140

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene?
The IUPAC name of N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene (CID 143478503) is N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene.
What is the SMILES notation for N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene?
The canonical SMILES for N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene is C=C(C(O)C(C)C(=O)NCCCCl)N1CCN(c2ccccc2)CC1.Cc1ccccc1.
What is the InChIKey of N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene?
The InChIKey is WCEOJMXNOYRJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.C7H8/c1-15(19(25)21-10-6-9-20)18(24)16(2)22-11-13-23(14-12-22)17-7-4-3-5-8-17;1-7-5-3-2-4-6-7/h3-5,7-8,15,18,24H,2,6,9-14H2,1H3,(H,21,25);2-6H,1H3.
What are the key properties of N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene?
N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene has a molecular weight of 458.05 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene is sourced from PubChem (CID 143478503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).