N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide

C23H31N3O2 — CID 108963768

IUPACN-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C(=O)NCc1ccncc1
InChIInChI=1S/C23H31N3O2/c1-15(2)18-8-7-9-19(16(3)4)20(18)26-22(28)23(5,6)21(27)25-14-17-10-12-24-13-11-17/h7-13,15-16H,14H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyYVLSUPOMLQBTMK-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.61
Rot. Bonds7

About N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide

N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide (PubChem CID 108963768) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
PubChem CID108963768
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C(=O)NCc1ccncc1
InChIInChI=1S/C23H31N3O2/c1-15(2)18-8-7-9-19(16(3)4)20(18)26-22(28)23(5,6)21(27)25-14-17-10-12-24-13-11-17/h7-13,15-16H,14H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyYVLSUPOMLQBTMK-UHFFFAOYSA-N
XLogP4.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963792
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
N-(3-bromophenyl)-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963762
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-4-ylmethyl)propanediamide
CID 108961964
2,2-dimethyl-N-(4-propan-2-yloxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963735
N-butan-2-yl-N'-[2,6-di(propan-2-yl)phenyl]-2,2-dimethylpropanediamide
CID 108958316
2,2-dimethyl-N-(pyridin-4-ylmethyl)-N'-[4-(trifluoromethyl)phenyl]propanediamide
CID 108963741
N-[2,6-di(propan-2-yl)phenyl]-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307573
2,2-dimethyl-N-(2-phenylethyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963643
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963751
2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide (CID 108963768) is N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide is CC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C(=O)NCc1ccncc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
The InChIKey is YVLSUPOMLQBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15(2)18-8-7-9-19(16(3)4)20(18)26-22(28)23(5,6)21(27)25-14-17-10-12-24-13-11-17/h7-13,15-16H,14H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide?
N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide has a molecular weight of 381.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2,2-dimethyl-N'-(pyridin-4-ylmethyl)propanediamide is sourced from PubChem (CID 108963768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).