2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide

C11H23N3O3 — CID 66268249

IUPAC2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
SMILESCOC(CC(C(N)=O)N1CCCNCC1)OC
InChIInChI=1S/C11H23N3O3/c1-16-10(17-2)8-9(11(12)15)14-6-3-4-13-5-7-14/h9-10,13H,3-8H2,1-2H3,(H2,12,15)
InChIKeyJFEOJFQGAPWUCR-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.86
Rot. Bonds6

About 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide

2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide (PubChem CID 66268249) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
PubChem CID66268249
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
SMILESCOC(CC(C(N)=O)N1CCCNCC1)OC
InChIInChI=1S/C11H23N3O3/c1-16-10(17-2)8-9(11(12)15)14-6-3-4-13-5-7-14/h9-10,13H,3-8H2,1-2H3,(H2,12,15)
InChIKeyJFEOJFQGAPWUCR-UHFFFAOYSA-N
XLogP-0.86
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
methyl 2-(1,4-diazepan-1-yl)pentanoate
CID 60993244
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
CID 90006182
methyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319155
3-methoxy-2-piperazin-1-ylbutanamide
CID 69091413
methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
2-(1,4-diazepan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 54892267
tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
N'-tert-butyl-2-piperazin-1-ylbutanediamide
CID 66430221
ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
2-(3-chloro-4-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 65026244

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide (CID 66268249) is 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide is COC(CC(C(N)=O)N1CCCNCC1)OC.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide?
The InChIKey is JFEOJFQGAPWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-16-10(17-2)8-9(11(12)15)14-6-3-4-13-5-7-14/h9-10,13H,3-8H2,1-2H3,(H2,12,15).
What are the key properties of 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide?
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide has a molecular weight of 245.32 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide is sourced from PubChem (CID 66268249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).