2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide

C27H29Cl3N4O — CID 20596557

IUPAC2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
SMILESCc1c(Cl)cccc1-c1cc(CN2CCCNCCC2)cc(C(C(N)=O)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H29Cl3N4O/c1-17-19(6-2-7-20(17)28)23-14-18(16-34-12-4-10-32-11-5-13-34)15-24(33-23)26(27(31)35)25-21(29)8-3-9-22(25)30/h2-3,6-9,14-15,26,32H,4-5,10-13,16H2,1H3,(H2,31,35)
InChIKeyANHNBBXNLQQEHW-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.82
Rot. Bonds6

About 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide

2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide (PubChem CID 20596557) has the molecular formula C27H29Cl3N4O and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
PubChem CID20596557
Molecular FormulaC27H29Cl3N4O
Molecular Weight531.92 g/mol
Exact Mass530.14
IUPAC Name2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
SMILESCc1c(Cl)cccc1-c1cc(CN2CCCNCCC2)cc(C(C(N)=O)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H29Cl3N4O/c1-17-19(6-2-7-20(17)28)23-14-18(16-34-12-4-10-32-11-5-13-34)15-24(33-23)26(27(31)35)25-21(29)8-3-9-22(25)30/h2-3,6-9,14-15,26,32H,4-5,10-13,16H2,1H3,(H2,31,35)
InChIKeyANHNBBXNLQQEHW-UHFFFAOYSA-N
XLogP5.82
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide with MolForge

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Related Compounds

2-[4-(1,4-diazepan-1-ylmethyl)-6-(2,4-difluorophenyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
CID 20596533
[2-[2-amino-1-(2,6-dichlorophenyl)-2-oxoethyl]-6-(3-chloro-2-methylphenyl)-4-pyridinyl]methyl methanesulfonate;2-[6-(3-chloro-2-methylphenyl)-4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide;methane
CID 158483290
2-(2,6-dichlorophenyl)-2-[6-[2-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]acetamide
CID 21354081
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
2-(2-chloro-6-fluorophenyl)-2-[6-(4-fluoro-2-methylphenyl)-2-pyridinyl]acetamide
CID 21354137
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(3,5-dichlorophenyl)methyl]-1,4-diazepane
CID 61058216
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide (CID 20596557) is 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide is Cc1c(Cl)cccc1-c1cc(CN2CCCNCCC2)cc(C(C(N)=O)c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
The InChIKey is ANHNBBXNLQQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N4O/c1-17-19(6-2-7-20(17)28)23-14-18(16-34-12-4-10-32-11-5-13-34)15-24(33-23)26(27(31)35)25-21(29)8-3-9-22(25)30/h2-3,6-9,14-15,26,32H,4-5,10-13,16H2,1H3,(H2,31,35).
What are the key properties of 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide?
2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide has a molecular weight of 531.92 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-2-methylphenyl)-4-(1,5-diazocan-1-ylmethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 20596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).