[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

C35H37N3O2 — CID 143663307

IUPAC[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCC(C)/C(=N\c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H37N3O2/c1-4-26(2)34(28-12-11-17-32(24-28)40-31-15-9-6-10-16-31)36-33-25-29(19-18-27(33)3)35(39)38-22-20-37(21-23-38)30-13-7-5-8-14-30/h5-19,24-26H,4,20-23H2,1-3H3/b36-34+
InChIKeyZRIQUMKQVBACMO-JMUUFCRMSA-N
MW531.70 g/mol
LogP7.92
Rot. Bonds8

About [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 143663307) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID143663307
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCC(C)/C(=N\c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H37N3O2/c1-4-26(2)34(28-12-11-17-32(24-28)40-31-15-9-6-10-16-31)36-33-25-29(19-18-27(33)3)35(39)38-22-20-37(21-23-38)30-13-7-5-8-14-30/h5-19,24-26H,4,20-23H2,1-3H3/b36-34+
InChIKeyZRIQUMKQVBACMO-JMUUFCRMSA-N
XLogP7.92
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)-[4-(4-phenoxyphenyl)piperazin-1-yl]methanone
CID 113079200
(4-phenylpiperazin-1-yl)-(3-propoxyphenyl)methanone
CID 17175869
N-butan-2-yl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109051475
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 41027399
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26843254
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 143663307) is [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is CCC(C)/C(=N\c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ZRIQUMKQVBACMO-JMUUFCRMSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-4-26(2)34(28-12-11-17-32(24-28)40-31-15-9-6-10-16-31)36-33-25-29(19-18-27(33)3)35(39)38-22-20-37(21-23-38)30-13-7-5-8-14-30/h5-19,24-26H,4,20-23H2,1-3H3/b36-34+.
What are the key properties of [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 531.70 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-methyl-1-(3-phenoxyphenyl)butylidene]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 143663307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).