N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide

C21H25Cl2N3O4 — CID 58899971

IUPACN-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25Cl2N3O4/c1-28-17-11-14(12-18(29-2)20(17)30-3)21(27)24-13-25-7-9-26(10-8-25)16-6-4-5-15(22)19(16)23/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27)
InChIKeyCMBUAWKWQSYVET-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.53
Rot. Bonds7

About N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 58899971) has the molecular formula C21H25Cl2N3O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID58899971
Molecular FormulaC21H25Cl2N3O4
Molecular Weight454.35 g/mol
Exact Mass453.12
IUPAC NameN-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25Cl2N3O4/c1-28-17-11-14(12-18(29-2)20(17)30-3)21(27)24-13-25-7-9-26(10-8-25)16-6-4-5-15(22)19(16)23/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27)
InChIKeyCMBUAWKWQSYVET-UHFFFAOYSA-N
XLogP3.53
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46558741
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 11365069
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
3,5-dichloro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 10024401
3-chloro-4,5-dimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 26520153
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17012011
2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 86345330
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide;ethane;pentane
CID 143050992

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide (CID 58899971) is N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is CMBUAWKWQSYVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4/c1-28-17-11-14(12-18(29-2)20(17)30-3)21(27)24-13-25-7-9-26(10-8-25)16-6-4-5-15(22)19(16)23/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,27).
What are the key properties of N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 454.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 58899971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).