N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide

C15H23N3O2 — CID 108957797

IUPACN-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCCCCNC(=O)C(C)(C)C(=O)NCc1cccnc1
InChIInChI=1S/C15H23N3O2/c1-4-5-9-17-13(19)15(2,3)14(20)18-11-12-7-6-8-16-10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeySHIIZNYIXUKMIS-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.64
Rot. Bonds7

About N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide

N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide (PubChem CID 108957797) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
PubChem CID108957797
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCCCCNC(=O)C(C)(C)C(=O)NCc1cccnc1
InChIInChI=1S/C15H23N3O2/c1-4-5-9-17-13(19)15(2,3)14(20)18-11-12-7-6-8-16-10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeySHIIZNYIXUKMIS-UHFFFAOYSA-N
XLogP1.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
2-amino-2-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 60848389
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
3-amino-3-hydroxyimino-2,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 76920376
N-(3,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963625
N-(2-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963576
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
N-(2,4-difluorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963619
N-butyl-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 109165425

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide (CID 108957797) is N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide is CCCCNC(=O)C(C)(C)C(=O)NCc1cccnc1.
What is the InChIKey of N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is SHIIZNYIXUKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-5-9-17-13(19)15(2,3)14(20)18-11-12-7-6-8-16-10-12/h6-8,10H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 277.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 108957797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).