N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide

C20H25N3O3 — CID 95120471

IUPACN'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCC[C@H](CO)N(Cc1ccccn1)C(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25N3O3/c1-3-18(14-24)23(13-17-6-4-5-11-21-17)20(26)12-19(25)22-16-9-7-15(2)8-10-16/h4-11,18,24H,3,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyHYJFBHTYDMTNFY-GOSISDBHSA-N
MW355.44 g/mol
LogP2.52
Rot. Bonds8

About N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide

N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide (PubChem CID 95120471) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
PubChem CID95120471
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide
SMILESCC[C@H](CO)N(Cc1ccccn1)C(=O)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H25N3O3/c1-3-18(14-24)23(13-17-6-4-5-11-21-17)20(26)12-19(25)22-16-9-7-15(2)8-10-16/h4-11,18,24H,3,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyHYJFBHTYDMTNFY-GOSISDBHSA-N
XLogP2.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide?
The IUPAC name of N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide (CID 95120471) is N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide.
What is the SMILES notation for N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide?
The canonical SMILES for N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide is CC[C@H](CO)N(Cc1ccccn1)C(=O)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide?
The InChIKey is HYJFBHTYDMTNFY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-18(14-24)23(13-17-6-4-5-11-21-17)20(26)12-19(25)22-16-9-7-15(2)8-10-16/h4-11,18,24H,3,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide?
N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide has a molecular weight of 355.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-hydroxybutan-2-yl]-N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)propanediamide is sourced from PubChem (CID 95120471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).