N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide

C27H30ClN3O2 — CID 23108590

IUPACN-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4C)c3)CC2)cc1Cl
InChIInChI=1S/C27H30ClN3O2/c1-20-6-3-4-9-24(20)27(32)29-18-21-7-5-8-23(16-21)31-14-12-30(13-15-31)19-22-10-11-26(33-2)25(28)17-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyMPSIQZOIYWVIJZ-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.91
Rot. Bonds7

About N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide

N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide (PubChem CID 23108590) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
PubChem CID23108590
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC NameN-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide
SMILESCOc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4C)c3)CC2)cc1Cl
InChIInChI=1S/C27H30ClN3O2/c1-20-6-3-4-9-24(20)27(32)29-18-21-7-5-8-23(16-21)31-14-12-30(13-15-31)19-22-10-11-26(33-2)25(28)17-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32)
InChIKeyMPSIQZOIYWVIJZ-UHFFFAOYSA-N
XLogP4.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
CID 23108490
3-chloro-N-[[4-[4-[(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]phenyl]methyl]-2-methylbenzamide
CID 23108891
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
3-(3-chloro-4-methoxyphenyl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55661061
N-[[3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108735
2,3-dimethoxy-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 55814732
2-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17437691
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 55746600
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide (CID 23108590) is N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide is COc1ccc(CN2CCN(c3cccc(CNC(=O)c4ccccc4C)c3)CC2)cc1Cl.
What is the InChIKey of N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is MPSIQZOIYWVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-20-6-3-4-9-24(20)27(32)29-18-21-7-5-8-23(16-21)31-14-12-30(13-15-31)19-22-10-11-26(33-2)25(28)17-22/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,29,32).
What are the key properties of N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide?
N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 464.01 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 23108590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).