2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide

C15H31N3O2 — CID 63310111

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)N1CCCN(CCO)CC1
InChIInChI=1S/C15H31N3O2/c1-13(2)5-6-16-15(20)14(3)18-8-4-7-17(9-10-18)11-12-19/h13-14,19H,4-12H2,1-3H3,(H,16,20)
InChIKeySGFNHCWNNXBRLK-UHFFFAOYSA-N
MW285.43 g/mol
LogP0.54
Rot. Bonds7

About 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide (PubChem CID 63310111) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide
PubChem CID63310111
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)C(C)N1CCCN(CCO)CC1
InChIInChI=1S/C15H31N3O2/c1-13(2)5-6-16-15(20)14(3)18-8-4-7-17(9-10-18)11-12-19/h13-14,19H,4-12H2,1-3H3,(H,16,20)
InChIKeySGFNHCWNNXBRLK-UHFFFAOYSA-N
XLogP0.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 63310069
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-propan-2-ylpropanamide
CID 63310025
N-cyclopropyl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63310068
N-butan-2-yl-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]propanamide
CID 63309985
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-butylpropanamide
CID 43252705
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(2-methoxyethyl)propanamide
CID 43252719
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one
CID 107223182
N-butan-2-yl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 60718696
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 110877703
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 51629091
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 110884150

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide (CID 63310111) is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)C(C)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide?
The InChIKey is SGFNHCWNNXBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-13(2)5-6-16-15(20)14(3)18-8-4-7-17(9-10-18)11-12-19/h13-14,19H,4-12H2,1-3H3,(H,16,20).
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide?
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide has a molecular weight of 285.43 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 63310111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).