N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine

C32H34ClN3O3 — CID 18437597

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H34ClN3O3/c1-3-5-14-27-28(32(33)35-34-31(27)25-11-7-6-8-12-25)21-36(19-23-10-9-13-26(17-23)37-4-2)20-24-15-16-29-30(18-24)39-22-38-29/h6-13,15-18H,3-5,14,19-22H2,1-2H3
InChIKeyFQUDFGHVCGMKNM-UHFFFAOYSA-N
MW544.10 g/mol
LogP7.47
Rot. Bonds12

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine (PubChem CID 18437597) has the molecular formula C32H34ClN3O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
PubChem CID18437597
Molecular FormulaC32H34ClN3O3
Molecular Weight544.10 g/mol
Exact Mass543.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
SMILESCCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C32H34ClN3O3/c1-3-5-14-27-28(32(33)35-34-31(27)25-11-7-6-8-12-25)21-36(19-23-10-9-13-26(17-23)37-4-2)20-24-15-16-29-30(18-24)39-22-38-29/h6-13,15-18H,3-5,14,19-22H2,1-2H3
InChIKeyFQUDFGHVCGMKNM-UHFFFAOYSA-N
XLogP7.47
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 57.47
H-Bond Donors ≤ 50
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]benzoic acid
CID 18438018
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-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-ethyl-5-phenylimidazol-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 58786325
N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18438430
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437613
[3-[5-[[1,3-benzodioxol-5-ylmethyl-[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]phenyl]methanamine
CID 174481369
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(3-ethoxyphenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437556
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 18437484
2-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367941
1,3-benzodioxol-5-ylmethanamine;N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(dioxolan-3-yl)methanamine
CID 174481283
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)-N-[[5-methyl-6-(2-methylphenyl)-3-piperidin-1-ylpyridazin-4-yl]methyl]methanamine
CID 58817980

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine (CID 18437597) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine is CCCCc1c(-c2ccccc2)nnc(Cl)c1CN(Cc1cccc(OCC)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
The InChIKey is FQUDFGHVCGMKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O3/c1-3-5-14-27-28(32(33)35-34-31(27)25-11-7-6-8-12-25)21-36(19-23-10-9-13-26(17-23)37-4-2)20-24-15-16-29-30(18-24)39-22-38-29/h6-13,15-18H,3-5,14,19-22H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine has a molecular weight of 544.10 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-3-chloro-6-phenylpyridazin-4-yl)methyl]-1-(3-ethoxyphenyl)methanamine is sourced from PubChem (CID 18437597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).