(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C14H20N2O4 — CID 103530159

IUPAC(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CC(OC)C(OC)C2)c1N
InChIInChI=1S/C14H20N2O4/c1-18-10-6-4-5-9(13(10)15)14(17)16-7-11(19-2)12(8-16)20-3/h4-6,11-12H,7-8,15H2,1-3H3
InChIKeyTUURNTHWZVNYLK-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.76
Rot. Bonds4

About (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103530159) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103530159
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CC(OC)C(OC)C2)c1N
InChIInChI=1S/C14H20N2O4/c1-18-10-6-4-5-9(13(10)15)14(17)16-7-11(19-2)12(8-16)20-3/h4-6,11-12H,7-8,15H2,1-3H3
InChIKeyTUURNTHWZVNYLK-UHFFFAOYSA-N
XLogP0.76
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954888
(2-amino-3-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504954
(2-amino-3-methoxyphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835115
methyl 4-(2-amino-3-methoxybenzoyl)morpholine-2-carboxylate
CID 115533238
(2-amino-3-methylphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954936
(3-amino-2-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954965
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
ethane;methyl 2-(2-amino-3-methoxyphenyl)-2-oxoacetate
CID 145133891
(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102955000
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107211013
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103530159) is (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COc1cccc(C(=O)N2CC(OC)C(OC)C2)c1N.
What is the InChIKey of (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is TUURNTHWZVNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-18-10-6-4-5-9(13(10)15)14(17)16-7-11(19-2)12(8-16)20-3/h4-6,11-12H,7-8,15H2,1-3H3.
What are the key properties of (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 280.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103530159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).