3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide

C12H17N3O2 — CID 103530522

IUPAC3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
SMILESCOC1CCN(c2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C12H17N3O2/c1-17-9-4-5-15(7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16)
InChIKeyVSHDDGOJEVZGDW-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.59
Rot. Bonds3

About 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide

3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide (PubChem CID 103530522) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
PubChem CID103530522
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide
SMILESCOC1CCN(c2ccc(C(N)=O)cc2N)C1
InChIInChI=1S/C12H17N3O2/c1-17-9-4-5-15(7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16)
InChIKeyVSHDDGOJEVZGDW-UHFFFAOYSA-N
XLogP0.59
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide?
The IUPAC name of 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide (CID 103530522) is 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide.
What is the SMILES notation for 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide?
The canonical SMILES for 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide is COC1CCN(c2ccc(C(N)=O)cc2N)C1.
What is the InChIKey of 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide?
The InChIKey is VSHDDGOJEVZGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-9-4-5-15(7-9)11-3-2-8(12(14)16)6-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3,(H2,14,16).
What are the key properties of 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide?
3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide has a molecular weight of 235.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxypyrrolidin-1-yl)benzamide is sourced from PubChem (CID 103530522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).