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

C28H37N7O3 — CID 54530380

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CNCCN1c1nc(-n2ccnc2)nc(C)c1CC
InChIInChI=1S/C28H37N7O3/c1-4-6-11-33(17-21-7-8-24-25(14-21)38-19-37-24)26(36)15-22-16-29-10-13-35(22)27-23(5-2)20(3)31-28(32-27)34-12-9-30-18-34/h7-9,12,14,18,22,29H,4-6,10-11,13,15-17,19H2,1-3H3
InChIKeyYWCHYZHYMJLDEU-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.26
Rot. Bonds10

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

N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 54530380) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID54530380
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCCCCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CNCCN1c1nc(-n2ccnc2)nc(C)c1CC
InChIInChI=1S/C28H37N7O3/c1-4-6-11-33(17-21-7-8-24-25(14-21)38-19-37-24)26(36)15-22-16-29-10-13-35(22)27-23(5-2)20(3)31-28(32-27)34-12-9-30-18-34/h7-9,12,14,18,22,29H,4-6,10-11,13,15-17,19H2,1-3H3
InChIKeyYWCHYZHYMJLDEU-UHFFFAOYSA-N
XLogP3.26
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(3-imidazol-1-ylpropyl)hexanamide
CID 42724139
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-morpholin-2-ylacetamide
CID 119690248
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
CID 139943324
N-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
CID 70000863
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
N-(1,3-benzodioxol-5-ylmethyl)-N-butyloxolane-2-carboxamide
CID 42778185
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 54530380) is N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is CCCCN(Cc1ccc2c(c1)OCO2)C(=O)CC1CNCCN1c1nc(-n2ccnc2)nc(C)c1CC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is YWCHYZHYMJLDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-4-6-11-33(17-21-7-8-24-25(14-21)38-19-37-24)26(36)15-22-16-29-10-13-35(22)27-23(5-2)20(3)31-28(32-27)34-12-9-30-18-34/h7-9,12,14,18,22,29H,4-6,10-11,13,15-17,19H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 3.26, 10 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)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 54530380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).