1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

C22H25N5O2 — CID 118411978

IUPAC1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C2CC2)c1C
InChIInChI=1S/C22H25N5O2/c1-14-7-5-10-21(27-22(28)26(4)24-25-27)20(14)13-29-23-16(3)18-8-6-9-19(15(18)2)17-11-12-17/h5-10,17H,11-13H2,1-4H3/b23-16-
InChIKeyLFNPSBOFZVMSGN-KQWNVCNZSA-N
MW391.48 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118411978) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118411978
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESC/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C2CC2)c1C
InChIInChI=1S/C22H25N5O2/c1-14-7-5-10-21(27-22(28)26(4)24-25-27)20(14)13-29-23-16(3)18-8-6-9-19(15(18)2)17-11-12-17/h5-10,17H,11-13H2,1-4H3/b23-16-
InChIKeyLFNPSBOFZVMSGN-KQWNVCNZSA-N
XLogP3.40
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.40
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-chloro-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118451309
1-[3-cyclopropyl-2-[(1-naphthalen-2-ylethylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 123796101
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
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-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-methyl-4-[3-methyl-2-[[(Z)-1-[(1S,3R,12R)-9-tricyclo[5.4.1.03,12]dodeca-5,7,9-trienyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 172931382
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
(4-chlorophenyl)methyl N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]ethanimidate
CID 142358810
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 126615595

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118411978) is 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is C/C(=N/OCc1c(C)cccc1-n1nnn(C)c1=O)c1cccc(C2CC2)c1C.
What is the InChIKey of 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is LFNPSBOFZVMSGN-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14-7-5-10-21(27-22(28)26(4)24-25-27)20(14)13-29-23-16(3)18-8-6-9-19(15(18)2)17-11-12-17/h5-10,17H,11-13H2,1-4H3/b23-16-.
What are the key properties of 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 391.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(Z)-1-(3-cyclopropyl-2-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).