N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

C25H30ClN7O3 — CID 22488517

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCCCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30ClN7O3/c1-2-3-7-31-9-10-33(23-13-22(26)29-25(30-23)32-8-6-27-16-32)19(15-31)12-24(34)28-14-18-4-5-20-21(11-18)36-17-35-20/h4-6,8,11,13,16,19H,2-3,7,9-10,12,14-15,17H2,1H3,(H,28,34)
InChIKeyOKCGEKASOKHRNB-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.04
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488517) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID22488517
Molecular FormulaC25H30ClN7O3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCCCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30ClN7O3/c1-2-3-7-31-9-10-33(23-13-22(26)29-25(30-23)32-8-6-27-16-32)19(15-31)12-24(34)28-14-18-4-5-20-21(11-18)36-17-35-20/h4-6,8,11,13,16,19H,2-3,7,9-10,12,14-15,17H2,1H3,(H,28,34)
InChIKeyOKCGEKASOKHRNB-UHFFFAOYSA-N
XLogP3.04
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-butyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348632
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-2-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 91463919
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54426948
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794653
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488517) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is CCCCN1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is OKCGEKASOKHRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-2-3-7-31-9-10-33(23-13-22(26)29-25(30-23)32-8-6-27-16-32)19(15-31)12-24(34)28-14-18-4-5-20-21(11-18)36-17-35-20/h4-6,8,11,13,16,19H,2-3,7,9-10,12,14-15,17H2,1H3,(H,28,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 512.01 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).