4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid

C32H32ClN3O4 — CID 18438018

IUPAC4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
SMILESCCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C32H32ClN3O4/c1-2-3-9-26-27(31(33)35-34-30(26)24-7-5-4-6-8-24)21-36(19-22-10-13-25(14-11-22)32(37)38)20-23-12-15-28-29(18-23)40-17-16-39-28/h4-8,10-15,18H,2-3,9,16-17,19-21H2,1H3,(H,37,38)
InChIKeyJBDGDUSCYOWOKV-UHFFFAOYSA-N
MW558.08 g/mol
LogP6.81
Rot. Bonds11

About 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid

4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid (PubChem CID 18438018) has the molecular formula C32H32ClN3O4 and a molecular weight of 558.08 g/mol. Its IUPAC name is 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
PubChem CID18438018
Molecular FormulaC32H32ClN3O4
Molecular Weight558.08 g/mol
Exact Mass557.21
IUPAC Name4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
SMILESCCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C32H32ClN3O4/c1-2-3-9-26-27(31(33)35-34-30(26)24-7-5-4-6-8-24)21-36(19-22-10-13-25(14-11-22)32(37)38)20-23-12-15-28-29(18-23)40-17-16-39-28/h4-8,10-15,18H,2-3,9,16-17,19-21H2,1H3,(H,37,38)
InChIKeyJBDGDUSCYOWOKV-UHFFFAOYSA-N
XLogP6.81
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.08
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-chlorobenzoic acid
CID 18438016
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 18437597
4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid
CID 18437983
ethyl 4-[3-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]propyl]benzoate
CID 18438168
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-ethylphenyl)methanamine
CID 66757098
methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438220
methyl 3-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
CID 18438183
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine
CID 18438436
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 18438438
1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine
CID 174481283
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 18437484
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 18438414

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid (CID 18438018) is 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid is CCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1ccc(C(=O)O)cc1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is JBDGDUSCYOWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O4/c1-2-3-9-26-27(31(33)35-34-30(26)24-7-5-4-6-8-24)21-36(19-22-10-13-25(14-11-22)32(37)38)20-23-12-15-28-29(18-23)40-17-16-39-28/h4-8,10-15,18H,2-3,9,16-17,19-21H2,1H3,(H,37,38).
What are the key properties of 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid?
4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 558.08 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 18438018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).