3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid

C14H22N2O4 — CID 103263372

IUPAC3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCC(=O)NCC(C)C)oc1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-9(2)7-16-12(17)4-5-15-8-11-6-10(3)13(20-11)14(18)19/h6,9,15H,4-5,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDYUUPEBIXXTYNL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.54
Rot. Bonds8

About 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid

3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 103263372) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
PubChem CID103263372
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCC(=O)NCC(C)C)oc1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-9(2)7-16-12(17)4-5-15-8-11-6-10(3)13(20-11)14(18)19/h6,9,15H,4-5,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDYUUPEBIXXTYNL-UHFFFAOYSA-N
XLogP1.54
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133409
2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263386
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 114184161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid (CID 103263372) is 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid is Cc1cc(CNCCC(=O)NCC(C)C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is DYUUPEBIXXTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)7-16-12(17)4-5-15-8-11-6-10(3)13(20-11)14(18)19/h6,9,15H,4-5,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103263372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).