2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide

C13H28N4O2 — CID 43252719

IUPAC2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)N1CCCN(CCN)CC1
InChIInChI=1S/C13H28N4O2/c1-12(13(18)15-5-11-19-2)17-7-3-6-16(8-4-14)9-10-17/h12H,3-11,14H2,1-2H3,(H,15,18)
InChIKeyCUTQJOYWALJZAO-UHFFFAOYSA-N
MW272.39 g/mol
LogP-0.90
Rot. Bonds7

About 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide

2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 43252719) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide
PubChem CID43252719
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Name2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)N1CCCN(CCN)CC1
InChIInChI=1S/C13H28N4O2/c1-12(13(18)15-5-11-19-2)17-7-3-6-16(8-4-14)9-10-17/h12H,3-11,14H2,1-2H3,(H,15,18)
InChIKeyCUTQJOYWALJZAO-UHFFFAOYSA-N
XLogP-0.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-butylpropanamide
CID 43252705
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methylpropyl)propanamide
CID 43252717
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-cyclopropylpropanamide
CID 43252701
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(ethylcarbamoyl)propanamide
CID 43252708
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide
CID 63310111
2-[4-(cyanomethyl)piperazin-1-yl]-N-(2-methoxyethyl)propanamide
CID 55201383
2-[4-(2-aminoethyl)piperazin-1-yl]-N-carbamoylpropanamide
CID 43252611
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)propanamide
CID 30722149
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
2,4-bis[4-(2-aminoethyl)piperazin-1-yl]pentan-3-one
CID 151041941
N-(2-aminoethyl)-2-(azepan-1-yl)propanamide;dihydrochloride
CID 119382789
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-morpholin-4-ylpropan-1-one
CID 43252712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide (CID 43252719) is 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)N1CCCN(CCN)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is CUTQJOYWALJZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-12(13(18)15-5-11-19-2)17-7-3-6-16(8-4-14)9-10-17/h12H,3-11,14H2,1-2H3,(H,15,18).
What are the key properties of 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide?
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 272.39 g/mol, XLogP of -0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 43252719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).