[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate

C20H31N3O6 — CID 59656975

IUPAC[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
SMILESCNCCOCCNC(=O)CCNC(=O)Oc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C20H31N3O6/c1-14-11-17(13-28-16(3)24)12-15(2)19(14)29-20(26)23-6-5-18(25)22-8-10-27-9-7-21-4/h11-12,21H,5-10,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyIYFHGTYSEBPINF-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.20
Rot. Bonds12

About [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate

[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate (PubChem CID 59656975) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
PubChem CID59656975
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
SMILESCNCCOCCNC(=O)CCNC(=O)Oc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C20H31N3O6/c1-14-11-17(13-28-16(3)24)12-15(2)19(14)29-20(26)23-6-5-18(25)22-8-10-27-9-7-21-4/h11-12,21H,5-10,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyIYFHGTYSEBPINF-UHFFFAOYSA-N
XLogP1.20
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-[5-[3-[[4-(acetyloxymethyl)phenoxy]carbonylamino]propanoylamino]pentylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate
CID 58962148
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[3,5-dimethyl-4-[3-(methylamino)propanoylamino]phenyl]methyl carbonobromidate
CID 89297637
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-(2-propoxyethyl)propanamide
CID 123425395
iodo N-[2-[2-(methylamino)ethoxy]ethyl]carbamate
CID 167046629
N-(2-ethoxyethyl)-3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propanamide
CID 123574671
3-(methylamino)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 114467912
(2,6-dimethylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83822836
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
2-[2-(4-methoxy-3,5-dimethylphenyl)ethoxy]-N-methylethanamine
CID 83068822
3-(methylamino)-N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]propanamide
CID 177357974

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The IUPAC name of [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate (CID 59656975) is [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate.
What is the SMILES notation for [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The canonical SMILES for [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate is CNCCOCCNC(=O)CCNC(=O)Oc1c(C)cc(COC(C)=O)cc1C.
What is the InChIKey of [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
The InChIKey is IYFHGTYSEBPINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-14-11-17(13-28-16(3)24)12-15(2)19(14)29-20(26)23-6-5-18(25)22-8-10-27-9-7-21-4/h11-12,21H,5-10,13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate?
[3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate has a molecular weight of 409.48 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[3-[2-[2-(methylamino)ethoxy]ethylamino]-3-oxopropyl]carbamoyloxy]phenyl]methyl acetate is sourced from PubChem (CID 59656975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).