2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one

C16H23N7O — CID 18188184

IUPAC2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCNc1ccc(C(C)(Cc2nn[nH]n2)C(=O)N2CCCC2)cc1N
InChIInChI=1S/C16H23N7O/c1-16(10-14-19-21-22-20-14,15(24)23-7-3-4-8-23)11-5-6-13(18-2)12(17)9-11/h5-6,9,18H,3-4,7-8,10,17H2,1-2H3,(H,19,20,21,22)
InChIKeyDYFYGHHUUNOFNO-UHFFFAOYSA-N
MW329.41 g/mol
LogP0.95
Rot. Bonds5

About 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one

2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one (PubChem CID 18188184) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
PubChem CID18188184
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCNc1ccc(C(C)(Cc2nn[nH]n2)C(=O)N2CCCC2)cc1N
InChIInChI=1S/C16H23N7O/c1-16(10-14-19-21-22-20-14,15(24)23-7-3-4-8-23)11-5-6-13(18-2)12(17)9-11/h5-6,9,18H,3-4,7-8,10,17H2,1-2H3,(H,19,20,21,22)
InChIKeyDYFYGHHUUNOFNO-UHFFFAOYSA-N
XLogP0.95
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The IUPAC name of 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one (CID 18188184) is 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one.
What is the SMILES notation for 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The canonical SMILES for 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one is CNc1ccc(C(C)(Cc2nn[nH]n2)C(=O)N2CCCC2)cc1N.
What is the InChIKey of 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
The InChIKey is DYFYGHHUUNOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-16(10-14-19-21-22-20-14,15(24)23-7-3-4-8-23)11-5-6-13(18-2)12(17)9-11/h5-6,9,18H,3-4,7-8,10,17H2,1-2H3,(H,19,20,21,22).
What are the key properties of 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one?
2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one has a molecular weight of 329.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(methylamino)phenyl]-2-methyl-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one is sourced from PubChem (CID 18188184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).