N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide

C20H22N6O3 — CID 42998205

IUPACN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-3-4-11-29-18-10-5-15(12-19(18)28-2)13-21-23-20(27)16-6-8-17(9-7-16)26-14-22-24-25-26/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,27)/b21-13+
InChIKeyPOVXAOHOLYBAOX-FYJGNVAPSA-N
MW394.44 g/mol
LogP2.61
Rot. Bonds9

About N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide

N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide (PubChem CID 42998205) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
PubChem CID42998205
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
SMILESCCCCOc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIInChI=1S/C20H22N6O3/c1-3-4-11-29-18-10-5-15(12-19(18)28-2)13-21-23-20(27)16-6-8-17(9-7-16)26-14-22-24-25-26/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,27)/b21-13+
InChIKeyPOVXAOHOLYBAOX-FYJGNVAPSA-N
XLogP2.61
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-butoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998138
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 8981672
4-butoxy-3-methoxy-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729178
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
N-[(4-ethoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4850354
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
4-butyl-N-[(E)-(3-methoxy-4-octoxyphenyl)methylideneamino]benzamide
CID 124551504
methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
CID 42998177
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6894142
4-amino-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 6909799
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide (CID 42998205) is N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide is CCCCOc1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1OC.
What is the InChIKey of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
The InChIKey is POVXAOHOLYBAOX-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-4-11-29-18-10-5-15(12-19(18)28-2)13-21-23-20(27)16-6-8-17(9-7-16)26-14-22-24-25-26/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,27)/b21-13+.
What are the key properties of N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide?
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide has a molecular weight of 394.44 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 42998205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).