N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C19H20N4O3 — CID 78893979

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1cc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc2c1OCCO2
InChIInChI=1S/C19H20N4O3/c1-12-21-19(23-22-12)14-4-3-5-15(10-14)20-11-13-8-16(24-2)18-17(9-13)25-6-7-26-18/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,21,22,23)
InChIKeyPBQDTQPMKVVHSK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.17
Rot. Bonds5

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 78893979) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID78893979
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOc1cc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc2c1OCCO2
InChIInChI=1S/C19H20N4O3/c1-12-21-19(23-22-12)14-4-3-5-15(10-14)20-11-13-8-16(24-2)18-17(9-13)25-6-7-26-18/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,21,22,23)
InChIKeyPBQDTQPMKVVHSK-UHFFFAOYSA-N
XLogP3.17
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 55826568
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893817
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(oxan-4-ylmethyl)aniline
CID 62386703
N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
[3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]phenyl]methanol
CID 115686476
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
CID 104819771
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indazol-5-amine
CID 23734124
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 78893979) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is COc1cc(CNc2cccc(-c3n[nH]c(C)n3)c2)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is PBQDTQPMKVVHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-21-19(23-22-12)14-4-3-5-15(10-14)20-11-13-8-16(24-2)18-17(9-13)25-6-7-26-18/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,21,22,23).
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 352.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 78893979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).