N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine

C26H33N5O3 — CID 70289205

IUPACN-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESc1cc(NCc2ccc(OCCCCC3CCCCC3)cc2)c2c(c1)OCC(c1nn[nH]n1)O2
InChIInChI=1S/C26H33N5O3/c1-2-7-19(8-3-1)9-4-5-16-32-21-14-12-20(13-15-21)17-27-22-10-6-11-23-25(22)34-24(18-33-23)26-28-30-31-29-26/h6,10-15,19,24,27H,1-5,7-9,16-18H2,(H,28,29,30,31)
InChIKeyGAHBWQPSCNAEJM-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.45
Rot. Bonds10

About N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine

N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine (PubChem CID 70289205) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine.

Molecular Properties

Compound NameN-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine
PubChem CID70289205
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine
SMILESc1cc(NCc2ccc(OCCCCC3CCCCC3)cc2)c2c(c1)OCC(c1nn[nH]n1)O2
InChIInChI=1S/C26H33N5O3/c1-2-7-19(8-3-1)9-4-5-16-32-21-14-12-20(13-15-21)17-27-22-10-6-11-23-25(22)34-24(18-33-23)26-28-30-31-29-26/h6,10-15,19,24,27H,1-5,7-9,16-18H2,(H,28,29,30,31)
InChIKeyGAHBWQPSCNAEJM-UHFFFAOYSA-N
XLogP5.45
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-pent-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54480387
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 18795847
4-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
4-(2-cyclohexylethoxy)-N-[[4-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54802002
4-(2-cyclohexylethoxy)-N-[(4-fluorophenyl)methyl]aniline
CID 54801973
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
[4-[3-(2-cyclobutylethoxy)propoxy]phenyl]methanamine
CID 106200284
N-[(4-butoxyphenyl)methyl]-3-cyclohexylpropanamide
CID 73253877
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]methyl]ethanamine
CID 63450563
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine?
The IUPAC name of N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine (CID 70289205) is N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine.
What is the SMILES notation for N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine?
The canonical SMILES for N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine is c1cc(NCc2ccc(OCCCCC3CCCCC3)cc2)c2c(c1)OCC(c1nn[nH]n1)O2.
What is the InChIKey of N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine?
The InChIKey is GAHBWQPSCNAEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-2-7-19(8-3-1)9-4-5-16-32-21-14-12-20(13-15-21)17-27-22-10-6-11-23-25(22)34-24(18-33-23)26-28-30-31-29-26/h6,10-15,19,24,27H,1-5,7-9,16-18H2,(H,28,29,30,31).
What are the key properties of N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine?
N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine has a molecular weight of 463.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-cyclohexylbutoxy)phenyl]methyl]-3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-amine is sourced from PubChem (CID 70289205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).