N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide

C21H40N4O2 — CID 166466698

IUPACN-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC1CC2(CCN(CCN3CCN(CC)CC3)CC2)O1
InChIInChI=1S/C21H40N4O2/c1-4-18(3)20(26)22-17-19-16-21(27-19)6-8-24(9-7-21)14-15-25-12-10-23(5-2)11-13-25/h18-19H,4-17H2,1-3H3,(H,22,26)
InChIKeyAFHQJYHXADHSPU-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.41
Rot. Bonds8

About N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide

N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide (PubChem CID 166466698) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide
PubChem CID166466698
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC NameN-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC1CC2(CCN(CCN3CCN(CC)CC3)CC2)O1
InChIInChI=1S/C21H40N4O2/c1-4-18(3)20(26)22-17-19-16-21(27-19)6-8-24(9-7-21)14-15-25-12-10-23(5-2)11-13-25/h18-19H,4-17H2,1-3H3,(H,22,26)
InChIKeyAFHQJYHXADHSPU-UHFFFAOYSA-N
XLogP1.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[7-[3-(4-ethylpiperazin-1-yl)propanoyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylpropanamide
CID 154670605
N-[[7-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]acetamide
CID 154670851
N-[[2-[2-(4-ethylpiperazin-1-yl)ethyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-methylpropanamide;molecular hydrogen
CID 154670951
2-methyl-N-[[(2R)-4-pentylmorpholin-2-yl]methyl]butanamide
CID 163401131
2-methyl-N-[[8-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]propanamide
CID 164715698
4-amino-N-[(1-ethylpiperidin-4-yl)methyl]-2-methylbutanamide
CID 80543737
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methylbutanamide
CID 119901800
2-ethyl-N-[5-(4-ethylpiperazin-1-yl)pentyl]butanamide
CID 110441795
3-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylpropanamide
CID 107389066
(2R)-2-amino-N-[(4-ethylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 104921013
2-methyl-N-[3-(4-propylpiperidin-1-yl)propyl]butanamide
CID 129181028
molecular hydrogen;N-[[6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-6-azaspiro[2.5]octan-2-yl]methyl]propanamide
CID 154671501

Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide?
The IUPAC name of N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide (CID 166466698) is N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide.
What is the SMILES notation for N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide?
The canonical SMILES for N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide is CCC(C)C(=O)NCC1CC2(CCN(CCN3CCN(CC)CC3)CC2)O1.
What is the InChIKey of N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide?
The InChIKey is AFHQJYHXADHSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-4-18(3)20(26)22-17-19-16-21(27-19)6-8-24(9-7-21)14-15-25-12-10-23(5-2)11-13-25/h18-19H,4-17H2,1-3H3,(H,22,26).
What are the key properties of N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide?
N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide has a molecular weight of 380.58 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-7-azaspiro[3.5]nonan-2-yl]methyl]-2-methylbutanamide is sourced from PubChem (CID 166466698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).