N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide

C21H25N3O2 — CID 158813011

IUPACN-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(N[C@@H]2CCN(C3COC3)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-4-2-3-5-20(15)23-21(25)16-6-8-17(9-7-16)22-18-10-11-24(12-18)19-13-26-14-19/h2-9,18-19,22H,10-14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyIUXOJWCSJPHTFN-GOSISDBHSA-N
MW351.45 g/mol
LogP3.13
Rot. Bonds5

About N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide

N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide (PubChem CID 158813011) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide
PubChem CID158813011
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide
SMILESCc1ccccc1NC(=O)c1ccc(N[C@@H]2CCN(C3COC3)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-4-2-3-5-20(15)23-21(25)16-6-8-17(9-7-16)22-18-10-11-24(12-18)19-13-26-14-19/h2-9,18-19,22H,10-14H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyIUXOJWCSJPHTFN-GOSISDBHSA-N
XLogP3.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide?
The IUPAC name of N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide (CID 158813011) is N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide?
The canonical SMILES for N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide is Cc1ccccc1NC(=O)c1ccc(N[C@@H]2CCN(C3COC3)C2)cc1.
What is the InChIKey of N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide?
The InChIKey is IUXOJWCSJPHTFN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-4-2-3-5-20(15)23-21(25)16-6-8-17(9-7-16)22-18-10-11-24(12-18)19-13-26-14-19/h2-9,18-19,22H,10-14H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide?
N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide has a molecular weight of 351.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-[[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]benzamide is sourced from PubChem (CID 158813011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).