4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide

C21H21N5O4 — CID 18795847

IUPAC4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
SMILESCCC/C=C/Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C21H21N5O4/c1-2-3-4-12-28-15-10-8-14(9-11-15)21(27)22-16-6-5-7-17-19(16)30-18(13-29-17)20-23-25-26-24-20/h4-12,18H,2-3,13H2,1H3,(H,22,27)(H,23,24,25,26)/b12-4+
InChIKeyIKLMKKJMCVEIHC-UUILKARUSA-N
MW407.43 g/mol
LogP3.66
Rot. Bonds7

About 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide

4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (PubChem CID 18795847) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.

Molecular Properties

Compound Name4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
PubChem CID18795847
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
SMILESCCC/C=C/Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
InChIInChI=1S/C21H21N5O4/c1-2-3-4-12-28-15-10-8-14(9-11-15)21(27)22-16-6-5-7-17-19(16)30-18(13-29-17)20-23-25-26-24-20/h4-12,18H,2-3,13H2,1H3,(H,22,27)(H,23,24,25,26)/b12-4+
InChIKeyIKLMKKJMCVEIHC-UUILKARUSA-N
XLogP3.66
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]carbamoyl]phenyl] oct-2-enoate
CID 54538408
4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 15087031
(E)-3-[4-[(E)-hex-1-enoxy]phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18795932
3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 70460243
3-(4-oct-1-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 70290767
3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54492485
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-octoxy-N-[2-(2H-tetrazol-5-yl)-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 14884523
(E)-3-(4-oct-2-ynoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 18796307
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?
The IUPAC name of 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (CID 18795847) is 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.
What is the SMILES notation for 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?
The canonical SMILES for 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is CCC/C=C/Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.
What is the InChIKey of 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?
The InChIKey is IKLMKKJMCVEIHC-UUILKARUSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-3-4-12-28-15-10-8-14(9-11-15)21(27)22-16-6-5-7-17-19(16)30-18(13-29-17)20-23-25-26-24-20/h4-12,18H,2-3,13H2,1H3,(H,22,27)(H,23,24,25,26)/b12-4+.
What are the key properties of 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?
4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-pent-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is sourced from PubChem (CID 18795847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).