N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

C25H27N7O2 — CID 30238170

IUPACN-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESCOCCn1c(C)cc(/C=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1C
InChIInChI=1S/C25H27N7O2/c1-18-15-23(19(2)31(18)13-14-34-3)16-26-28-25(33)22-11-9-20(10-12-22)17-32-29-24(27-30-32)21-7-5-4-6-8-21/h4-12,15-16H,13-14,17H2,1-3H3,(H,28,33)/b26-16-
InChIKeyMQAIFOBYICNCOF-QQXSKIMKSA-N
MW457.54 g/mol
LogP3.22
Rot. Bonds9

About N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide

N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (PubChem CID 30238170) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
PubChem CID30238170
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
SMILESCOCCn1c(C)cc(/C=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1C
InChIInChI=1S/C25H27N7O2/c1-18-15-23(19(2)31(18)13-14-34-3)16-26-28-25(33)22-11-9-20(10-12-22)17-32-29-24(27-30-32)21-7-5-4-6-8-21/h4-12,15-16H,13-14,17H2,1-3H3,(H,28,33)/b26-16-
InChIKeyMQAIFOBYICNCOF-QQXSKIMKSA-N
XLogP3.22
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.22
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

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 135733998
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553640
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 7933033
4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3313861
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 42995318
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553645
3-(methoxymethyl)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541935
N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 4020093
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
N-[(E)-1-naphthalen-2-ylethylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553650
N-[(4-methylcyclohexylidene)amino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 7933017

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The IUPAC name of N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide (CID 30238170) is N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The canonical SMILES for N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is COCCn1c(C)cc(/C=N\NC(=O)c2ccc(Cn3nnc(-c4ccccc4)n3)cc2)c1C.
What is the InChIKey of N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
The InChIKey is MQAIFOBYICNCOF-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-18-15-23(19(2)31(18)13-14-34-3)16-26-28-25(33)22-11-9-20(10-12-22)17-32-29-24(27-30-32)21-7-5-4-6-8-21/h4-12,15-16H,13-14,17H2,1-3H3,(H,28,33)/b26-16-.
What are the key properties of N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide?
N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide has a molecular weight of 457.54 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide is sourced from PubChem (CID 30238170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).