N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide

C16H17N3O3 — CID 3713600

IUPACN-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=O)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-19(2)10-18-16(21)14-8-12(9-17-14)15(20)11-4-6-13(22-3)7-5-11/h4-10,17H,1-3H3/b18-10+
InChIKeyVLXNOLFGYJITLZ-VCHYOVAHSA-N
MW299.33 g/mol
LogP1.98
Rot. Bonds5

About N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide

N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 3713600) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID3713600
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(=O)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1
InChIInChI=1S/C16H17N3O3/c1-19(2)10-18-16(21)14-8-12(9-17-14)15(20)11-4-6-13(22-3)7-5-11/h4-10,17H,1-3H3/b18-10+
InChIKeyVLXNOLFGYJITLZ-VCHYOVAHSA-N
XLogP1.98
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide (CID 3713600) is N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide is COc1ccc(C(=O)c2c[nH]c(C(=O)/N=C/N(C)C)c2)cc1.
What is the InChIKey of N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is VLXNOLFGYJITLZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-19(2)10-18-16(21)14-8-12(9-17-14)15(20)11-4-6-13(22-3)7-5-11/h4-10,17H,1-3H3/b18-10+.
What are the key properties of N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide?
N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3713600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).