N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide

C18H23N3O3 — CID 56799014

IUPACN-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NCCCC(N)=O)c2C)c1
InChIInChI=1S/C18H23N3O3/c1-12-10-16(18(23)20-9-5-8-17(19)22)13(2)21(12)14-6-4-7-15(11-14)24-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyPHJITQCYCQJIPU-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.10
Rot. Bonds7

About N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide

N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 56799014) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID56799014
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(C)cc(C(=O)NCCCC(N)=O)c2C)c1
InChIInChI=1S/C18H23N3O3/c1-12-10-16(18(23)20-9-5-8-17(19)22)13(2)21(12)14-6-4-7-15(11-14)24-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,19,22)(H,20,23)
InChIKeyPHJITQCYCQJIPU-UHFFFAOYSA-N
XLogP2.10
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 56799014) is N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide is COc1cccc(-n2c(C)cc(C(=O)NCCCC(N)=O)c2C)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is PHJITQCYCQJIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-10-16(18(23)20-9-5-8-17(19)22)13(2)21(12)14-6-4-7-15(11-14)24-3/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,19,22)(H,20,23).
What are the key properties of N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 56799014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).