N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide

C28H28ClN7O2 — CID 165416976

IUPACN'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2nc(Cl)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H28ClN7O2/c1-38-23-14-12-22(13-15-23)25(37)33-34-27-30-26(29)31-28(32-27)36-18-16-35(17-19-36)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3,(H,33,37)(H,30,31,32,34)
InChIKeyHATFPNPIIAYXKR-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.20
Rot. Bonds8

About N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide

N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide (PubChem CID 165416976) has the molecular formula C28H28ClN7O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide
PubChem CID165416976
Molecular FormulaC28H28ClN7O2
Molecular Weight530.03 g/mol
Exact Mass529.20
IUPAC NameN'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNc2nc(Cl)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H28ClN7O2/c1-38-23-14-12-22(13-15-23)25(37)33-34-27-30-26(29)31-28(32-27)36-18-16-35(17-19-36)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3,(H,33,37)(H,30,31,32,34)
InChIKeyHATFPNPIIAYXKR-UHFFFAOYSA-N
XLogP4.20
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide with MolForge

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Related Compounds

N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-2-phenylacetohydrazide
CID 165417014
N'-(4,6-dichloro-1,3,5-triazin-2-yl)-4-methoxybenzohydrazide
CID 166593697
4-chloro-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598299
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668
N-[4,5-dimethyl-3-[(S)-morpholin-4-yl(phenyl)methyl]thiophen-2-yl]-4-methoxybenzamide
CID 1382592
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
2-[[4-(4-methoxyphenyl)piperazin-1-yl]-phenylmethyl]phenol
CID 174990296
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92768612

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide (CID 165416976) is N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNc2nc(Cl)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1.
What is the InChIKey of N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide?
The InChIKey is HATFPNPIIAYXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O2/c1-38-23-14-12-22(13-15-23)25(37)33-34-27-30-26(29)31-28(32-27)36-18-16-35(17-19-36)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3,(H,33,37)(H,30,31,32,34).
What are the key properties of N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide?
N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide has a molecular weight of 530.03 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-benzhydrylpiperazin-1-yl)-6-chloro-1,3,5-triazin-2-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 165416976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).