2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate

C19H27NO4-2 — CID 58272024

IUPAC2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate
SMILESCCCN(CCOCC(C)=O)c1ccc(C2C([O-])C(C)C2[O-])cc1
InChIInChI=1S/C19H27NO4/c1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23/h5-8,14,17-19H,4,9-12H2,1-3H3/q-2
InChIKeySMWNYDPQICCFGX-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.70
Rot. Bonds9

About 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate

2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate (PubChem CID 58272024) has the molecular formula C19H27NO4-2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate
PubChem CID58272024
Molecular FormulaC19H27NO4-2
Molecular Weight333.43 g/mol
Exact Mass333.20
IUPAC Name2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate
SMILESCCCN(CCOCC(C)=O)c1ccc(C2C([O-])C(C)C2[O-])cc1
InChIInChI=1S/C19H27NO4/c1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23/h5-8,14,17-19H,4,9-12H2,1-3H3/q-2
InChIKeySMWNYDPQICCFGX-UHFFFAOYSA-N
XLogP0.70
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
CID 123586793
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;5-(dipropylamino)-2-methylphenol;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
CID 162286681
1-[2-[2-[methyl(propyl)amino]ethoxy]ethoxy]propan-2-one
CID 134579713
4-N-[2-(3-methoxypropoxy)ethyl]-4-N-propylbenzene-1,4-diamine
CID 103180403
4-(aminomethyl)-N-(2-ethoxyethyl)-N-propylaniline
CID 43457117
2-[4-[bis[2-(hydroxymethoxy)ethyl]amino]-N-(2-ethoxyethyl)anilino]ethoxymethanol
CID 158626212
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate?
The IUPAC name of 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate (CID 58272024) is 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate?
The canonical SMILES for 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate is CCCN(CCOCC(C)=O)c1ccc(C2C([O-])C(C)C2[O-])cc1.
What is the InChIKey of 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate?
The InChIKey is SMWNYDPQICCFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23/h5-8,14,17-19H,4,9-12H2,1-3H3/q-2.
What are the key properties of 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate?
2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate has a molecular weight of 333.43 g/mol, XLogP of 0.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 58272024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).