1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine

C36H35N3O4 — CID 18437484

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
SMILESCCCCc1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C36H35N3O4/c1-2-3-14-31-30(36(28-10-6-4-7-11-28)37-39(31)29-12-8-5-9-13-29)23-38(21-26-15-17-32-34(19-26)42-24-40-32)22-27-16-18-33-35(20-27)43-25-41-33/h4-13,15-20H,2-3,14,21-25H2,1H3
InChIKeyNDGKZBLCJFHSIR-UHFFFAOYSA-N
MW573.69 g/mol
LogP7.54
Rot. Bonds11

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine (PubChem CID 18437484) has the molecular formula C36H35N3O4 and a molecular weight of 573.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
PubChem CID18437484
Molecular FormulaC36H35N3O4
Molecular Weight573.69 g/mol
Exact Mass573.26
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
SMILESCCCCc1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C36H35N3O4/c1-2-3-14-31-30(36(28-10-6-4-7-11-28)37-39(31)29-12-8-5-9-13-29)23-38(21-26-15-17-32-34(19-26)42-24-40-32)22-27-16-18-33-35(20-27)43-25-41-33/h4-13,15-20H,2-3,14,21-25H2,1H3
InChIKeyNDGKZBLCJFHSIR-UHFFFAOYSA-N
XLogP7.54
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 18437477
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 18437597
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;N-[(E)-benzylideneamino]aniline;1,3-diphenyl-5-propylpyrazole-4-carboxylic acid;N-[(1,3-diphenyl-5-propylpyrazol-4-yl)methyl]butan-1-amine;ethyl 1,3-diphenyl-5-propylpyrazole-4-carboxylate;ethyl 3-oxohexanoate
CID 172927705
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(cyclohexen-1-yl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 58786341
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine (CID 18437484) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine is CCCCc1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine?
The InChIKey is NDGKZBLCJFHSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O4/c1-2-3-14-31-30(36(28-10-6-4-7-11-28)37-39(31)29-12-8-5-9-13-29)23-38(21-26-15-17-32-34(19-26)42-24-40-32)22-27-16-18-33-35(20-27)43-25-41-33/h4-13,15-20H,2-3,14,21-25H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine has a molecular weight of 573.69 g/mol, XLogP of 7.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 18437484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).