N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide

C22H25N3O3 — CID 9464403

IUPACN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)oc2ccccc12
InChIInChI=1S/C22H25N3O3/c1-14-11-17(16(3)25(14)13-18-7-6-10-27-18)12-23-24-22(26)21-15(2)19-8-4-5-9-20(19)28-21/h4-5,8-9,11-12,18H,6-7,10,13H2,1-3H3,(H,24,26)/b23-12-/t18-/m0/s1
InChIKeySMGBQGBLRLXRIW-NVIPHDJISA-N
MW379.46 g/mol
LogP4.10
Rot. Bonds5

About N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide

N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 9464403) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID9464403
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)oc2ccccc12
InChIInChI=1S/C22H25N3O3/c1-14-11-17(16(3)25(14)13-18-7-6-10-27-18)12-23-24-22(26)21-15(2)19-8-4-5-9-20(19)28-21/h4-5,8-9,11-12,18H,6-7,10,13H2,1-3H3,(H,24,26)/b23-12-/t18-/m0/s1
InChIKeySMGBQGBLRLXRIW-NVIPHDJISA-N
XLogP4.10
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.10
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

2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
CID 9016474
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121322
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 9121737
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
CID 9317188
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073398
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073392
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464567
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013563
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464574

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide (CID 9464403) is N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N/N=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)oc2ccccc12.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is SMGBQGBLRLXRIW-NVIPHDJISA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-11-17(16(3)25(14)13-18-7-6-10-27-18)12-23-24-22(26)21-15(2)19-8-4-5-9-20(19)28-21/h4-5,8-9,11-12,18H,6-7,10,13H2,1-3H3,(H,24,26)/b23-12-/t18-/m0/s1.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide?
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9464403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).