3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide

C28H30ClN3O2 — CID 139669266

IUPAC3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
SMILESCN(O)C(=O)C=Cc1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H30ClN3O2/c1-30(34)27(33)16-11-22-7-9-23(10-8-22)21-31-17-19-32(20-18-31)28(24-5-3-2-4-6-24)25-12-14-26(29)15-13-25/h2-16,28,34H,17-21H2,1H3
InChIKeyJXVXCLLTGKPTAL-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.11
Rot. Bonds7

About 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide

3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide (PubChem CID 139669266) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
PubChem CID139669266
Molecular FormulaC28H30ClN3O2
Molecular Weight476.02 g/mol
Exact Mass475.20
IUPAC Name3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide
SMILESCN(O)C(=O)C=Cc1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H30ClN3O2/c1-30(34)27(33)16-11-22-7-9-23(10-8-22)21-31-17-19-32(20-18-31)28(24-5-3-2-4-6-24)25-12-14-26(29)15-13-25/h2-16,28,34H,17-21H2,1H3
InChIKeyJXVXCLLTGKPTAL-UHFFFAOYSA-N
XLogP5.11
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 76956506
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015
4-[(S)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147371
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide?
The IUPAC name of 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide (CID 139669266) is 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide.
What is the SMILES notation for 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide?
The canonical SMILES for 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide is CN(O)C(=O)C=Cc1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide?
The InChIKey is JXVXCLLTGKPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-30(34)27(33)16-11-22-7-9-23(10-8-22)21-31-17-19-32(20-18-31)28(24-5-3-2-4-6-24)25-12-14-26(29)15-13-25/h2-16,28,34H,17-21H2,1H3.
What are the key properties of 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide?
3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide has a molecular weight of 476.02 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]phenyl]-N-hydroxy-N-methylprop-2-enamide is sourced from PubChem (CID 139669266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).