N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

C19H16FN7O3 — CID 5190942

IUPACN-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nnc(-c3ccc(F)cc3)n2)ccc1OCC#N
InChIInChI=1S/C19H16FN7O3/c1-29-17-10-13(2-7-16(17)30-9-8-21)11-22-23-18(28)12-27-25-19(24-26-27)14-3-5-15(20)6-4-14/h2-7,10-11H,9,12H2,1H3,(H,23,28)
InChIKeyRCOSSQFTZCGKNY-UHFFFAOYSA-N
MW409.38 g/mol
LogP1.54
Rot. Bonds8

About N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (PubChem CID 5190942) has the molecular formula C19H16FN7O3 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
PubChem CID5190942
Molecular FormulaC19H16FN7O3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC NameN-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nnc(-c3ccc(F)cc3)n2)ccc1OCC#N
InChIInChI=1S/C19H16FN7O3/c1-29-17-10-13(2-7-16(17)30-9-8-21)11-22-23-18(28)12-27-25-19(24-26-27)14-3-5-15(20)6-4-14/h2-7,10-11H,9,12H2,1H3,(H,23,28)
InChIKeyRCOSSQFTZCGKNY-UHFFFAOYSA-N
XLogP1.54
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 171985576
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 4064611
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 6032432
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9242517
2-(5-aminotetrazol-2-yl)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6884488
[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4599529
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (CID 5190942) is N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is COc1cc(C=NNC(=O)Cn2nnc(-c3ccc(F)cc3)n2)ccc1OCC#N.
What is the InChIKey of N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The InChIKey is RCOSSQFTZCGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O3/c1-29-17-10-13(2-7-16(17)30-9-8-21)11-22-23-18(28)12-27-25-19(24-26-27)14-3-5-15(20)6-4-14/h2-7,10-11H,9,12H2,1H3,(H,23,28).
What are the key properties of N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide has a molecular weight of 409.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 5190942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).