N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide

C18H33N3O4 — CID 162800007

IUPACN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1COC(CN2CCCN(C(C)=O)CC2)C1O
InChIInChI=1S/C18H33N3O4/c1-4-14(5-2)18(24)19-15-12-25-16(17(15)23)11-20-7-6-8-21(10-9-20)13(3)22/h14-17,23H,4-12H2,1-3H3,(H,19,24)
InChIKeyAEHJKTXHDXHRFM-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.22
Rot. Bonds6

About N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide

N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide (PubChem CID 162800007) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide
PubChem CID162800007
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC NameN-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC1COC(CN2CCCN(C(C)=O)CC2)C1O
InChIInChI=1S/C18H33N3O4/c1-4-14(5-2)18(24)19-15-12-25-16(17(15)23)11-20-7-6-8-21(10-9-20)13(3)22/h14-17,23H,4-12H2,1-3H3,(H,19,24)
InChIKeyAEHJKTXHDXHRFM-UHFFFAOYSA-N
XLogP0.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide (CID 162800007) is N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide is CCC(CC)C(=O)NC1COC(CN2CCCN(C(C)=O)CC2)C1O.
What is the InChIKey of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide?
The InChIKey is AEHJKTXHDXHRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-4-14(5-2)18(24)19-15-12-25-16(17(15)23)11-20-7-6-8-21(10-9-20)13(3)22/h14-17,23H,4-12H2,1-3H3,(H,19,24).
What are the key properties of N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide?
N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide has a molecular weight of 355.48 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-ethylbutanamide is sourced from PubChem (CID 162800007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).