4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine

C27H36N4O3 — CID 172682550

IUPAC4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(=O)O)cc2)c1.CNC1CCN(C)C1
InChIInChI=1S/C21H22N2O3.C6H14N2/c1-14(2)12-19(20(24)23-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)21(25)26;1-7-6-3-4-8(2)5-6/h3-9,13-14,19H,11-12H2,1-2H3,(H,23,24)(H,25,26);6-7H,3-5H2,1-2H3
InChIKeyAPGULQGRLGXZEW-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.73
Rot. Bonds8

About 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine

4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine (PubChem CID 172682550) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
PubChem CID172682550
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(=O)O)cc2)c1.CNC1CCN(C)C1
InChIInChI=1S/C21H22N2O3.C6H14N2/c1-14(2)12-19(20(24)23-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)21(25)26;1-7-6-3-4-8(2)5-6/h3-9,13-14,19H,11-12H2,1-2H3,(H,23,24)(H,25,26);6-7H,3-5H2,1-2H3
InChIKeyAPGULQGRLGXZEW-UHFFFAOYSA-N
XLogP3.73
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine?
The IUPAC name of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine (CID 172682550) is 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine?
The canonical SMILES for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(=O)O)cc2)c1.CNC1CCN(C)C1.
What is the InChIKey of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine?
The InChIKey is APGULQGRLGXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.C6H14N2/c1-14(2)12-19(20(24)23-11-10-22)18-5-3-4-17(13-18)15-6-8-16(9-7-15)21(25)26;1-7-6-3-4-8(2)5-6/h3-9,13-14,19H,11-12H2,1-2H3,(H,23,24)(H,25,26);6-7H,3-5H2,1-2H3.
What are the key properties of 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine?
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine has a molecular weight of 464.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 172682550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).