N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C19H23N3O3 — CID 6908735

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1CC(C)C
InChIInChI=1S/C19H23N3O3/c1-12(2)10-22-13(3)7-16(14(22)4)9-20-21-19(23)15-5-6-17-18(8-15)25-11-24-17/h5-9,12H,10-11H2,1-4H3,(H,21,23)/b20-9+
InChIKeyOATZRXZAKWAPJK-AWQFTUOYSA-N
MW341.41 g/mol
LogP3.25
Rot. Bonds5

About N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6908735) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6908735
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1CC(C)C
InChIInChI=1S/C19H23N3O3/c1-12(2)10-22-13(3)7-16(14(22)4)9-20-21-19(23)15-5-6-17-18(8-15)25-11-24-17/h5-9,12H,10-11H2,1-4H3,(H,21,23)/b20-9+
InChIKeyOATZRXZAKWAPJK-AWQFTUOYSA-N
XLogP3.25
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42995076
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(E)-[(2S)-2-phenylpropylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7494635
N-(naphthalen-1-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5056514

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6908735) is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is Cc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1CC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OATZRXZAKWAPJK-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12(2)10-22-13(3)7-16(14(22)4)9-20-21-19(23)15-5-6-17-18(8-15)25-11-24-17/h5-9,12H,10-11H2,1-4H3,(H,21,23)/b20-9+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6908735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).