3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide

C27H26N6O4 — CID 24541970

IUPAC3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide
SMILESC=CCc1cc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H26N6O4/c1-4-8-21-15-22(16-23(36-2)24(21)37-3)27(35)30-29-26(34)20-13-11-18(12-14-20)17-33-31-25(28-32-33)19-9-6-5-7-10-19/h4-7,9-16H,1,8,17H2,2-3H3,(H,29,34)(H,30,35)
InChIKeyVXNUMXQMIWADHT-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.21
Rot. Bonds9

About 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide

3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide (PubChem CID 24541970) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide.

Molecular Properties

Compound Name3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide
PubChem CID24541970
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide
SMILESC=CCc1cc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc(OC)c1OC
InChIInChI=1S/C27H26N6O4/c1-4-8-21-15-22(16-23(36-2)24(21)37-3)27(35)30-29-26(34)20-13-11-18(12-14-20)17-33-31-25(28-32-33)19-9-6-5-7-10-19/h4-7,9-16H,1,8,17H2,2-3H3,(H,29,34)(H,30,35)
InChIKeyVXNUMXQMIWADHT-UHFFFAOYSA-N
XLogP3.21
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
3-(difluoromethoxy)-4-methoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46491518
3-(methoxymethyl)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541935
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553640
3,4-dimethyl-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]benzamide
CID 24541956
N'-(2-benzylsulfanylpropanoyl)-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55792292
6-oxo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-1H-pyridine-3-carbohydrazide
CID 24541890
1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
CID 8626706
2,3-dichloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541848
3,4-dimethoxy-N-(3-phenylpropyl)-5-prop-2-enylbenzamide
CID 35806874

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide?
The IUPAC name of 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide (CID 24541970) is 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide.
What is the SMILES notation for 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide?
The canonical SMILES for 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide is C=CCc1cc(C(=O)NNC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide?
The InChIKey is VXNUMXQMIWADHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O4/c1-4-8-21-15-22(16-23(36-2)24(21)37-3)27(35)30-29-26(34)20-13-11-18(12-14-20)17-33-31-25(28-32-33)19-9-6-5-7-10-19/h4-7,9-16H,1,8,17H2,2-3H3,(H,29,34)(H,30,35).
What are the key properties of 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide?
3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide has a molecular weight of 498.54 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-5-prop-2-enylbenzohydrazide is sourced from PubChem (CID 24541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).