1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one

C25H29N5O4 — CID 150080899

IUPAC1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(OCCCC(C)C)ccc1C=CC(=O)c1cccc2c1OC(N)(c1nn[nH]n1)CO2
InChIInChI=1S/C25H29N5O4/c1-16(2)6-5-13-32-19-11-9-18(17(3)14-19)10-12-21(31)20-7-4-8-22-23(20)34-25(26,15-33-22)24-27-29-30-28-24/h4,7-12,14,16H,5-6,13,15,26H2,1-3H3,(H,27,28,29,30)
InChIKeyDRFZDDFNTOZAAQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.80
Rot. Bonds9

About 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one

1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one (PubChem CID 150080899) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one
PubChem CID150080899
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(OCCCC(C)C)ccc1C=CC(=O)c1cccc2c1OC(N)(c1nn[nH]n1)CO2
InChIInChI=1S/C25H29N5O4/c1-16(2)6-5-13-32-19-11-9-18(17(3)14-19)10-12-21(31)20-7-4-8-22-23(20)34-25(26,15-33-22)24-27-29-30-28-24/h4,7-12,14,16H,5-6,13,15,26H2,1-3H3,(H,27,28,29,30)
InChIKeyDRFZDDFNTOZAAQ-UHFFFAOYSA-N
XLogP3.80
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
CID 67659559
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(cyclohexylmethoxy)phenyl]prop-2-en-1-one
CID 70459498
CID 67799088
CID 67799088
sodium;1-[3-amino-7-methyl-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-6-yl]-3-(4-pentylphenyl)prop-2-en-1-one;hydride
CID 173345899
2-amino-8-(4-heptoxybenzoyl)-2-(2H-tetrazol-5-yl)-3,4-dihydrochromene-7-carboxylic acid
CID 150515916
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
2-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 94579763
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
CID 151335867
3-[4-(3-phenylpropoxy)phenyl]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
CID 54434575
(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 68674216
[2-methyl-4-(4-methylpentoxy)phenyl]methanamine
CID 81279223

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one (CID 150080899) is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one is Cc1cc(OCCCC(C)C)ccc1C=CC(=O)c1cccc2c1OC(N)(c1nn[nH]n1)CO2.
What is the InChIKey of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one?
The InChIKey is DRFZDDFNTOZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16(2)6-5-13-32-19-11-9-18(17(3)14-19)10-12-21(31)20-7-4-8-22-23(20)34-25(26,15-33-22)24-27-29-30-28-24/h4,7-12,14,16H,5-6,13,15,26H2,1-3H3,(H,27,28,29,30).
What are the key properties of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one?
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one has a molecular weight of 463.54 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[2-methyl-4-(4-methylpentoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 150080899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).