N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide

C17H22N4O2 — CID 122590594

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide
SMILESCC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIInChI=1S/C17H22N4O2/c1-12(2)17(23)20(3)15-6-4-5-13(9-15)16(22)19-14-7-8-21(10-14)11-18/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,22)/t14-/m1/s1
InChIKeyKIRYUEKURHFSGX-CQSZACIVSA-N
MW314.39 g/mol
LogP1.59
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide (PubChem CID 122590594) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide
PubChem CID122590594
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide
SMILESCC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIInChI=1S/C17H22N4O2/c1-12(2)17(23)20(3)15-6-4-5-13(9-15)16(22)19-14-7-8-21(10-14)11-18/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,22)/t14-/m1/s1
InChIKeyKIRYUEKURHFSGX-CQSZACIVSA-N
XLogP1.59
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide (CID 122590594) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide is CC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide?
The InChIKey is KIRYUEKURHFSGX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(2)17(23)20(3)15-6-4-5-13(9-15)16(22)19-14-7-8-21(10-14)11-18/h4-6,9,12,14H,7-8,10H2,1-3H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-[methyl(2-methylpropanoyl)amino]benzamide is sourced from PubChem (CID 122590594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).