N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide

C16H31N3O3 — CID 134443497

IUPACN'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)11-14(22)18-10-9-17-12(20)7-8-13(21)19-16(4,5)6/h7-11H2,1-6H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyCDHPPHRUEAVLOE-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.35
Rot. Bonds7

About N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide

N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide (PubChem CID 134443497) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide
PubChem CID134443497
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC NameN'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCC(=O)NC(C)(C)C
InChIInChI=1S/C16H31N3O3/c1-15(2,3)11-14(22)18-10-9-17-12(20)7-8-13(21)19-16(4,5)6/h7-11H2,1-6H3,(H,17,20)(H,18,22)(H,19,21)
InChIKeyCDHPPHRUEAVLOE-UHFFFAOYSA-N
XLogP1.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(tert-butylamino)-3-oxopropyl]-4,4-dimethylpentanamide
CID 176837103
N-[2-(3-methoxypropanoylamino)ethyl]-3,3-dimethylbutanamide
CID 108574166
N,N'-ditert-butylhexanediamide
CID 3593481
5-bromo-N-[3-(tert-butylamino)-3-oxopropyl]pentanamide
CID 107910537
3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 4634731
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574334
N-[(tert-butylamino)methyl]-3,3-dimethylbutanamide
CID 59184455
(1-hydroxy-2-methylpropan-2-yl) N-[2-(3,3-dimethylbutanoylamino)ethyl]carbamate
CID 145127892
3,3-dimethyl-N-tetradecylbutanamide
CID 156529855
3,3-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanamide
CID 155613017
3,3-dimethyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108573551
N-(6-iodohexyl)-3,3-dimethylbutanamide
CID 107848022

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide?
The IUPAC name of N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide (CID 134443497) is N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide.
What is the SMILES notation for N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide?
The canonical SMILES for N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide is CC(C)(C)CC(=O)NCCNC(=O)CCC(=O)NC(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide?
The InChIKey is CDHPPHRUEAVLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-15(2,3)11-14(22)18-10-9-17-12(20)7-8-13(21)19-16(4,5)6/h7-11H2,1-6H3,(H,17,20)(H,18,22)(H,19,21).
What are the key properties of N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide?
N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide has a molecular weight of 313.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]butanediamide is sourced from PubChem (CID 134443497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).