1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane

C19H29N5O — CID 646332

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane
SMILESCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1
InChIInChI=1S/C19H29N5O/c1-19(2,3)24-18(20-21-22-24)17(23-13-9-5-6-10-14-23)15-11-7-8-12-16(15)25-4/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3
InChIKeyORHDJIHMVXRYQO-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.40
Rot. Bonds4

About 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane

1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane (PubChem CID 646332) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane
PubChem CID646332
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane
SMILESCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1
InChIInChI=1S/C19H29N5O/c1-19(2,3)24-18(20-21-22-24)17(23-13-9-5-6-10-14-23)15-11-7-8-12-16(15)25-4/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3
InChIKeyORHDJIHMVXRYQO-UHFFFAOYSA-N
XLogP3.40
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-(2-methoxybenzyl)acetamide
CID 23723238
1-((1-benzyl-1H-tetrazol-5-yl)(4-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44158590
1-((1-benzyl-1H-tetrazol-5-yl)(3-(difluoromethoxy)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44160009
1-((1-benzyl-1H-tetrazol-5-yl)(4-ethoxyphenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 49865449
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
2-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 650070
1-Benzyl-4-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209195
1-[(2-Methoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-azepane
CID 3229264
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-methyl-piperidine
CID 6603172
1-Ethyl-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 16192914
1-[(2,3-Dimethoxyphenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 16192937
1-[[1-[(4-Fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine;hydrochloride
CID 45488322

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane (CID 646332) is 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane is COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane?
The InChIKey is ORHDJIHMVXRYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-19(2,3)24-18(20-21-22-24)17(23-13-9-5-6-10-14-23)15-11-7-8-12-16(15)25-4/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane?
1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane has a molecular weight of 343.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]azepane is sourced from PubChem (CID 646332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).