N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide

C13H25N3O2 — CID 119416513

IUPACN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1CCCNCC1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)9-11(17)15-10-12(18)16-7-4-5-14-6-8-16/h14H,4-10H2,1-3H3,(H,15,17)
InChIKeyNZAGJPDQRCQHKP-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.36
Rot. Bonds3

About N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 119416513) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID119416513
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCC(=O)N1CCCNCC1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)9-11(17)15-10-12(18)16-7-4-5-14-6-8-16/h14H,4-10H2,1-3H3,(H,15,17)
InChIKeyNZAGJPDQRCQHKP-UHFFFAOYSA-N
XLogP0.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azocan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 86828606
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
2-methylsulfanyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide
CID 61176260
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 110903001
2,2-dimethyl-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 113405891
1-(2-oxo-2-piperazin-1-ylethyl)-3-propan-2-ylurea
CID 61176089
4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61405418
1-[2-(3,3-dimethylbutanoylamino)acetyl]piperidine-3-carboxylic acid
CID 102553202
(3S)-1-[2-(3,3-dimethylbutanoylamino)acetyl]piperidine-3-carboxylic acid
CID 99638975
2-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)acetamide
CID 61176259
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide (CID 119416513) is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCC(=O)N1CCCNCC1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is NZAGJPDQRCQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)9-11(17)15-10-12(18)16-7-4-5-14-6-8-16/h14H,4-10H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide?
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 255.36 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119416513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).