N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide

C26H35ClN4O — CID 89128114

IUPACN-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide
SMILESC=C(Nc1c(C)cccc1Cl)N1CCN(c2ccc(NC(=O)CCCCCC)cc2)CC1
InChIInChI=1S/C26H35ClN4O/c1-4-5-6-7-11-25(32)29-22-12-14-23(15-13-22)31-18-16-30(17-19-31)21(3)28-26-20(2)9-8-10-24(26)27/h8-10,12-15,28H,3-7,11,16-19H2,1-2H3,(H,29,32)
InChIKeyZTOSDRAXZZHPEL-UHFFFAOYSA-N
MW455.05 g/mol
LogP6.26
Rot. Bonds10

About N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide

N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide (PubChem CID 89128114) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide
PubChem CID89128114
Molecular FormulaC26H35ClN4O
Molecular Weight455.05 g/mol
Exact Mass454.25
IUPAC NameN-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide
SMILESC=C(Nc1c(C)cccc1Cl)N1CCN(c2ccc(NC(=O)CCCCCC)cc2)CC1
InChIInChI=1S/C26H35ClN4O/c1-4-5-6-7-11-25(32)29-22-12-14-23(15-13-22)31-18-16-30(17-19-31)21(3)28-26-20(2)9-8-10-24(26)27/h8-10,12-15,28H,3-7,11,16-19H2,1-2H3,(H,29,32)
InChIKeyZTOSDRAXZZHPEL-UHFFFAOYSA-N
XLogP6.26
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-N-[1-[4-[4-(pent-1-en-2-ylamino)phenyl]piperazin-1-yl]ethenyl]aniline
CID 89128073
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
4-(decanoylamino)-N-(2,6-dichlorophenyl)benzamide
CID 46501979
N-(2,6-dichlorophenyl)decanamide
CID 3269237
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]octanamide
CID 3880264
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]decanamide
CID 5188422
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
4-(decanoylamino)-N-(2,6-dimethylphenyl)benzamide
CID 3669912
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
N-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]phenyl]-N',N'-dimethylbutanediamide
CID 58258395

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide?
The IUPAC name of N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide (CID 89128114) is N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide.
What is the SMILES notation for N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide?
The canonical SMILES for N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide is C=C(Nc1c(C)cccc1Cl)N1CCN(c2ccc(NC(=O)CCCCCC)cc2)CC1.
What is the InChIKey of N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide?
The InChIKey is ZTOSDRAXZZHPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-4-5-6-7-11-25(32)29-22-12-14-23(15-13-22)31-18-16-30(17-19-31)21(3)28-26-20(2)9-8-10-24(26)27/h8-10,12-15,28H,3-7,11,16-19H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide?
N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide has a molecular weight of 455.05 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-chloro-6-methylanilino)ethenyl]piperazin-1-yl]phenyl]heptanamide is sourced from PubChem (CID 89128114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).