[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate

C14H21N3O3 — CID 63892536

IUPAC[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
SMILESCNC(=O)CCCOC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-16-13(18)5-4-8-20-14(19)10-6-7-12(17(2)3)11(15)9-10/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)
InChIKeyGRKXFKBTWAKZMT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.02
Rot. Bonds6

About [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate

[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate (PubChem CID 63892536) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
PubChem CID63892536
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
SMILESCNC(=O)CCCOC(=O)c1ccc(N(C)C)c(N)c1
InChIInChI=1S/C14H21N3O3/c1-16-13(18)5-4-8-20-14(19)10-6-7-12(17(2)3)11(15)9-10/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)
InChIKeyGRKXFKBTWAKZMT-UHFFFAOYSA-N
XLogP1.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
[2-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
3-amino-4-(dimethylamino)-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61093615
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
3-imidazol-1-ylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61492986
3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
(4-bromophenyl)methyl 3-amino-4-(dimethylamino)benzoate
CID 61320857
3-amino-4-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 61094954

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate (CID 63892536) is [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate is CNC(=O)CCCOC(=O)c1ccc(N(C)C)c(N)c1.
What is the InChIKey of [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate?
The InChIKey is GRKXFKBTWAKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-13(18)5-4-8-20-14(19)10-6-7-12(17(2)3)11(15)9-10/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18).
What are the key properties of [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate?
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 63892536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).