2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C21H26ClN3O — CID 126803535

IUPAC2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(CNc2ccc(CC(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C21H26ClN3O/c1-16-3-4-18(13-20(16)22)15-23-19-7-5-17(6-8-19)14-21(26)25-11-9-24(2)10-12-25/h3-8,13,23H,9-12,14-15H2,1-2H3
InChIKeyCXXAFFZVNSEFAX-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.58
Rot. Bonds5

About 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 126803535) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID126803535
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(CNc2ccc(CC(=O)N3CCN(C)CC3)cc2)cc1Cl
InChIInChI=1S/C21H26ClN3O/c1-16-3-4-18(13-20(16)22)15-23-19-7-5-17(6-8-19)14-21(26)25-11-9-24(2)10-12-25/h3-8,13,23H,9-12,14-15H2,1-2H3
InChIKeyCXXAFFZVNSEFAX-UHFFFAOYSA-N
XLogP3.58
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-piperidin-1-ylethanone
CID 170159866
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
4-arsoroso-N-[(3-chloro-4-methylphenyl)methyl]aniline
CID 158255701
2-[4-(2,3-dimethylanilino)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 170503214
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-[4-(benzylamino)phenyl]-1-pyrrolidin-1-ylethanone
CID 42852689
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 126803535) is 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(CNc2ccc(CC(=O)N3CCN(C)CC3)cc2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CXXAFFZVNSEFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-16-3-4-18(13-20(16)22)15-23-19-7-5-17(6-8-19)14-21(26)25-11-9-24(2)10-12-25/h3-8,13,23H,9-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 371.91 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 126803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).