N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C22H22ClN3O4 — CID 60555017

IUPACN-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1OCC(N)=O
InChIInChI=1S/C22H22ClN3O4/c1-13-10-18(14(2)26(13)17-7-4-15(23)5-8-17)22(28)25-16-6-9-19(29-3)20(11-16)30-12-21(24)27/h4-11H,12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyMDBWSUZPXHBNRQ-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.87
Rot. Bonds7

About N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 60555017) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID60555017
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1OCC(N)=O
InChIInChI=1S/C22H22ClN3O4/c1-13-10-18(14(2)26(13)17-7-4-15(23)5-8-17)22(28)25-16-6-9-19(29-3)20(11-16)30-12-21(24)27/h4-11H,12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyMDBWSUZPXHBNRQ-UHFFFAOYSA-N
XLogP3.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxamide
CID 47065466
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2,4,5-trimethoxybenzamide
CID 55744161
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 26695119
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-anilinobenzamide
CID 55843901
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 47057728
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 33126560
N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 31859819

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 60555017) is N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide is COc1ccc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1OCC(N)=O.
What is the InChIKey of N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is MDBWSUZPXHBNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-13-10-18(14(2)26(13)17-7-4-15(23)5-8-17)22(28)25-16-6-9-19(29-3)20(11-16)30-12-21(24)27/h4-11H,12H2,1-3H3,(H2,24,27)(H,25,28).
What are the key properties of N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 60555017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).