[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone

C18H21N3O2 — CID 100648504

IUPAC[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c1
InChIInChI=1S/C18H21N3O2/c1-23-15-6-4-5-14(12-15)20-17-8-7-13(19)11-16(17)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,19H2,1H3
InChIKeyHVNHOZBCFHPTTQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.26
Rot. Bonds4

About [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100648504) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100648504
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c1
InChIInChI=1S/C18H21N3O2/c1-23-15-6-4-5-14(12-15)20-17-8-7-13(19)11-16(17)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,19H2,1H3
InChIKeyHVNHOZBCFHPTTQ-UHFFFAOYSA-N
XLogP3.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100645780
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565
(3-aminopiperidin-1-yl)-[2-(3-methoxyanilino)phenyl]methanone
CID 119377562
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
1-(3-methoxyphenyl)-3-[2-(piperidine-1-carbonyl)phenyl]urea
CID 99129473
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
N-(2-aminoethyl)-1-[2-(3-methoxyanilino)benzoyl]piperidine-3-carboxamide;dihydrochloride
CID 119479592
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
[2-(3-methoxyanilino)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 119576643
[6-fluoro-4-(3-methoxyanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 53001502

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone (CID 100648504) is [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone is COc1cccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HVNHOZBCFHPTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-15-6-4-5-14(12-15)20-17-8-7-13(19)11-16(17)18(22)21-9-2-3-10-21/h4-8,11-12,20H,2-3,9-10,19H2,1H3.
What are the key properties of [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 311.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).