N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

C18H18N6O3 — CID 13482092

IUPACN-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N/N=C/c3ccccc3)n2)cc1OC
InChIInChI=1S/C18H18N6O3/c1-26-15-9-8-14(10-16(15)27-2)18-21-23-24(22-18)12-17(25)20-19-11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,20,25)/b19-11+
InChIKeyOAJIIGXROBDEOB-YBFXNURJSA-N
MW366.38 g/mol
LogP1.51
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide (PubChem CID 13482092) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
PubChem CID13482092
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC NameN-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N/N=C/c3ccccc3)n2)cc1OC
InChIInChI=1S/C18H18N6O3/c1-26-15-9-8-14(10-16(15)27-2)18-21-23-24(22-18)12-17(25)20-19-11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,20,25)/b19-11+
InChIKeyOAJIIGXROBDEOB-YBFXNURJSA-N
XLogP1.51
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-(3,4-dimethoxyphenyl)-1H-1,2,3,4-tetrazole
CID 601291
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide
CID 650573
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-propan-2-ylpropanamide
CID 53347943
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopropylpropanamide
CID 53347986
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 650154
5-(3,4-Dimethoxy-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole
CID 654459
5-(3,4-Dimethoxy-phenyl)-2-[2-(1H-tetrazol-5-yl)-ethyl]-2H-tetrazole
CID 654549
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-N-(4-fluoro-benzyl)-acetamide
CID 654571
2-(Cyclohexyl-{2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-amino)-N-cyclopentyl-butyramide
CID 654985
[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetic acid cyclohexyl ester
CID 655622

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide (CID 13482092) is N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide is COc1ccc(-c2nnn(CC(=O)N/N=C/c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
The InChIKey is OAJIIGXROBDEOB-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-26-15-9-8-14(10-16(15)27-2)18-21-23-24(22-18)12-17(25)20-19-11-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,20,25)/b19-11+.
What are the key properties of N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide?
N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide has a molecular weight of 366.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 13482092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).