[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate

C22H42N2O4 — CID 155421238

IUPAC[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCC(N)OC(=O)CC1CCC(OC(=O)CCCN(C)C)C1
InChIInChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-11-20(23)28-22(26)17-18-13-14-19(16-18)27-21(25)12-10-15-24(2)3/h18-20H,4-17,23H2,1-3H3
InChIKeyOAAUYUZUUMKXDU-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.01
Rot. Bonds15

About [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate

[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate (PubChem CID 155421238) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
PubChem CID155421238
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCC(N)OC(=O)CC1CCC(OC(=O)CCCN(C)C)C1
InChIInChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-11-20(23)28-22(26)17-18-13-14-19(16-18)27-21(25)12-10-15-24(2)3/h18-20H,4-17,23H2,1-3H3
InChIKeyOAAUYUZUUMKXDU-UHFFFAOYSA-N
XLogP4.01
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
CID 166495485
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
cyclopropyl decanoate
CID 154321154
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
CID 166495477
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744
pentadecan-7-yl 6-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]hexanoate
CID 171562654
1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The IUPAC name of [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate (CID 155421238) is [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate is CCCCCCCCC(N)OC(=O)CC1CCC(OC(=O)CCCN(C)C)C1.
What is the InChIKey of [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
The InChIKey is OAAUYUZUUMKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-4-5-6-7-8-9-11-20(23)28-22(26)17-18-13-14-19(16-18)27-21(25)12-10-15-24(2)3/h18-20H,4-17,23H2,1-3H3.
What are the key properties of [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate?
[3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate has a molecular weight of 398.59 g/mol, XLogP of 4.01, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-aminononoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 155421238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).