4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

C22H28ClN3O2 — CID 108766064

IUPAC4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCCOc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-25-12-14-26(15-13-25)17-18-8-10-19(11-9-18)24-22(27)7-4-16-28-21-6-3-2-5-20(21)23/h2-3,5-6,8-11H,4,7,12-17H2,1H3,(H,24,27)
InChIKeyXADLVWCKGPFBHP-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.89
Rot. Bonds8

About 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide (PubChem CID 108766064) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
PubChem CID108766064
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
SMILESCN1CCN(Cc2ccc(NC(=O)CCCOc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C22H28ClN3O2/c1-25-12-14-26(15-13-25)17-18-8-10-19(11-9-18)24-22(27)7-4-16-28-21-6-3-2-5-20(21)23/h2-3,5-6,8-11H,4,7,12-17H2,1H3,(H,24,27)
InChIKeyXADLVWCKGPFBHP-UHFFFAOYSA-N
XLogP3.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762073
3-(2-chlorophenoxy)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 108811059
3-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 108802305
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-naphthalen-1-yloxybutanamide
CID 60514201
4-(2,6-dimethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762064
3-(2-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 39087955
4-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]butanamide
CID 108741099
4-(4-chlorophenyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxobutanamide
CID 108743738
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 24589425
N-(4-bromophenyl)-3-(2-chlorophenoxy)propanamide
CID 108789381
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide?
The IUPAC name of 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide (CID 108766064) is 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide?
The canonical SMILES for 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide is CN1CCN(Cc2ccc(NC(=O)CCCOc3ccccc3Cl)cc2)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide?
The InChIKey is XADLVWCKGPFBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-25-12-14-26(15-13-25)17-18-8-10-19(11-9-18)24-22(27)7-4-16-28-21-6-3-2-5-20(21)23/h2-3,5-6,8-11H,4,7,12-17H2,1H3,(H,24,27).
What are the key properties of 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide?
4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide has a molecular weight of 401.94 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 108766064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).