1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one

C24H27N5O2 — CID 123325684

IUPAC1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H27N5O2/c1-16(19-13-10-17-6-3-4-7-20(17)14-19)25-31-15-22-21(18-11-12-18)8-5-9-23(22)29-24(30)28(2)26-27-29/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3
InChIKeyMYUWOZDQEBVWTQ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 123325684) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID123325684
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCC(=NOCc1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H27N5O2/c1-16(19-13-10-17-6-3-4-7-20(17)14-19)25-31-15-22-21(18-11-12-18)8-5-9-23(22)29-24(30)28(2)26-27-29/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3
InChIKeyMYUWOZDQEBVWTQ-UHFFFAOYSA-N
XLogP3.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411978
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]propanehydrazonate
CID 153296999
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118486617
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methyl N-[1-(2,3-dihydro-1H-inden-5-yl)ethylidene]propanehydrazonate
CID 142358729
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 126615595
1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
CID 118451352
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 123325684) is 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one is CC(=NOCc1c(C2CC2)cccc1-n1nnn(C)c1=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is MYUWOZDQEBVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16(19-13-10-17-6-3-4-7-20(17)14-19)25-31-15-22-21(18-11-12-18)8-5-9-23(22)29-24(30)28(2)26-27-29/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3.
What are the key properties of 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 417.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123325684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).