[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate

C14H20N2O5 — CID 115950825

IUPAC[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCCC(=O)N(C)C)c1
InChIInChI=1S/C14H20N2O5/c1-16(2)12(17)5-6-21-14(18)10-7-9(19-3)8-11(20-4)13(10)15/h7-8H,5-6,15H2,1-4H3
InChIKeyNXMMJNMEHXWADH-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.92
Rot. Bonds6

About [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate

[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate (PubChem CID 115950825) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
PubChem CID115950825
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate
SMILESCOc1cc(OC)c(N)c(C(=O)OCCC(=O)N(C)C)c1
InChIInChI=1S/C14H20N2O5/c1-16(2)12(17)5-6-21-14(18)10-7-9(19-3)8-11(20-4)13(10)15/h7-8H,5-6,15H2,1-4H3
InChIKeyNXMMJNMEHXWADH-UHFFFAOYSA-N
XLogP0.92
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 112606170
2-(diethylamino)ethyl 2-amino-3,5-dimethoxybenzoate
CID 115950843
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-3,5-dimethoxy-N-methylbenzamide
CID 115950484
2-(trifluoromethylsulfanyl)ethyl 2-amino-3,5-dimethoxybenzoate
CID 116617304
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
(1-ethoxy-1-oxopropan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115626344
2-amino-N-(2-amino-2-oxoethyl)-3,5-dimethoxy-N-methylbenzamide
CID 112606101
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-3,5-dimethoxy-N,N-dipropylbenzamide
CID 115950412
(1-amino-1-oxobutan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115605847
2-amino-N-[4-(dimethylamino)butan-2-yl]-3,5-dimethoxybenzamide
CID 115950608
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate (CID 115950825) is [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate is COc1cc(OC)c(N)c(C(=O)OCCC(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate?
The InChIKey is NXMMJNMEHXWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-16(2)12(17)5-6-21-14(18)10-7-9(19-3)8-11(20-4)13(10)15/h7-8H,5-6,15H2,1-4H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate?
[3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate has a molecular weight of 296.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] 2-amino-3,5-dimethoxybenzoate is sourced from PubChem (CID 115950825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).