3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid

C12H18N2O4 — CID 55004984

IUPAC3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)NC(=O)CN(C)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)13-10(15)7-14(3)6-9-4-5-18-11(9)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNJAOWSWEGVXFFC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.93
Rot. Bonds6

About 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid

3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 55004984) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid
PubChem CID55004984
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)NC(=O)CN(C)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-8(2)13-10(15)7-14(3)6-9-4-5-18-11(9)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyNJAOWSWEGVXFFC-UHFFFAOYSA-N
XLogP0.93
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[4-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]phenyl]acetic acid
CID 105345888
3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
CID 43273897
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
2-[(4-chlorophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78787978
2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 102665414
3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 63964404
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 78913304
2-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198494
3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid
CID 78974109

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid (CID 55004984) is 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid is CC(C)NC(=O)CN(C)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is NJAOWSWEGVXFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)13-10(15)7-14(3)6-9-4-5-18-11(9)12(16)17/h4-5,8H,6-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid?
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 55004984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).