1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one

C25H30ClN5O2 — CID 123671172

IUPAC1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one
SMILES[H]/N=C(\CCC/N=N/c1cccc(C)c1)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1(C)C
InChIInChI=1S/C25H30ClN5O2/c1-18-7-4-10-21(15-18)29-28-12-6-11-22(27)24(33)31-14-13-30(17-25(31,2)3)23(32)19-8-5-9-20(26)16-19/h4-5,7-10,15-16,27H,6,11-14,17H2,1-3H3/b27-22+,29-28+
InChIKeyFZFFCXVWYDVBJI-BKOLAJBNSA-N
MW468.00 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one

1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one (PubChem CID 123671172) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one
PubChem CID123671172
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one
SMILES[H]/N=C(\CCC/N=N/c1cccc(C)c1)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1(C)C
InChIInChI=1S/C25H30ClN5O2/c1-18-7-4-10-21(15-18)29-28-12-6-11-22(27)24(33)31-14-13-30(17-25(31,2)3)23(32)19-8-5-9-20(26)16-19/h4-5,7-10,15-16,27H,6,11-14,17H2,1-3H3/b27-22+,29-28+
InChIKeyFZFFCXVWYDVBJI-BKOLAJBNSA-N
XLogP5.30
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
(4-chloro-3-methylphenyl)-[4-[6-(3-chlorophenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 123327542
(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080198
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
[4-(2,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080273
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one?
The IUPAC name of 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one (CID 123671172) is 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one.
What is the SMILES notation for 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one?
The canonical SMILES for 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one is [H]/N=C(\CCC/N=N/c1cccc(C)c1)C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1(C)C.
What is the InChIKey of 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one?
The InChIKey is FZFFCXVWYDVBJI-BKOLAJBNSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-18-7-4-10-21(15-18)29-28-12-6-11-22(27)24(33)31-14-13-30(17-25(31,2)3)23(32)19-8-5-9-20(26)16-19/h4-5,7-10,15-16,27H,6,11-14,17H2,1-3H3/b27-22+,29-28+.
What are the key properties of 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one?
1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one has a molecular weight of 468.00 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one is sourced from PubChem (CID 123671172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).