2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide

C30H31N5O2 — CID 163824881

IUPAC2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide
SMILESCCCC1C=CCOc2c(NC(=O)Cc3ccc(CC)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc21
InChIInChI=1S/C30H31N5O2/c1-3-8-22-9-7-16-37-29-26(22)18-23(24-10-5-6-11-25(24)30-32-34-35-33-30)19-27(29)31-28(36)17-21-14-12-20(4-2)13-15-21/h5-7,9-15,18-19,22H,3-4,8,16-17H2,1-2H3,(H,31,36)(H,32,33,34,35)
InChIKeyNYPJMEOFENYNPI-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.11
Rot. Bonds8

About 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide

2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide (PubChem CID 163824881) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide
PubChem CID163824881
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide
SMILESCCCC1C=CCOc2c(NC(=O)Cc3ccc(CC)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc21
InChIInChI=1S/C30H31N5O2/c1-3-8-22-9-7-16-37-29-26(22)18-23(24-10-5-6-11-25(24)30-32-34-35-33-30)19-27(29)31-28(36)17-21-14-12-20(4-2)13-15-21/h5-7,9-15,18-19,22H,3-4,8,16-17H2,1-2H3,(H,31,36)(H,32,33,34,35)
InChIKeyNYPJMEOFENYNPI-UHFFFAOYSA-N
XLogP6.11
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(4-methylphenyl)-N-[3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]acetamide
CID 153397397
1-(4-chloro-2-fluorophenyl)-3-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]urea
CID 146333804
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
N-[2-(dicyclopropylamino)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 157471994
4-(pentanoylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]benzoic acid
CID 18929695
2-(4-methylphenyl)-N-[2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]-3-(4,4,4-trifluorobutyl)phenyl]acetamide
CID 152828008
N-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]-2-(2-fluorophenyl)acetamide
CID 158274303
1-[(2S,3R)-2-ethenyl-3-phenyl-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]-3-(4-methylphenyl)urea
CID 146309996
5-ethyl-1-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 19883560
2-(4-chloro-2-fluorophenyl)-N-[2-(2,6-dimethylheptan-4-yl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 149058155
2-pentoxy-N-[2-(2H-tetrazol-5-yl)phenyl]acetamide
CID 126830336
N-[5-phenyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-9-yl]-1,3-benzoxazol-2-amine
CID 146333888

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide?
The IUPAC name of 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide (CID 163824881) is 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide.
What is the SMILES notation for 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide?
The canonical SMILES for 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide is CCCC1C=CCOc2c(NC(=O)Cc3ccc(CC)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc21.
What is the InChIKey of 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide?
The InChIKey is NYPJMEOFENYNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-8-22-9-7-16-37-29-26(22)18-23(24-10-5-6-11-25(24)30-32-34-35-33-30)19-27(29)31-28(36)17-21-14-12-20(4-2)13-15-21/h5-7,9-15,18-19,22H,3-4,8,16-17H2,1-2H3,(H,31,36)(H,32,33,34,35).
What are the key properties of 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide?
2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide has a molecular weight of 493.61 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-N-[5-propyl-7-[2-(2H-tetrazol-5-yl)phenyl]-2,5-dihydro-1-benzoxepin-9-yl]acetamide is sourced from PubChem (CID 163824881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).