4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid

C17H20N2O4 — CID 122019561

IUPAC4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccco1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20N2O4/c1-12(2)19(11-15-4-3-9-23-15)17(22)18-10-13-5-7-14(8-6-13)16(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyYMLFWERLZKHNSI-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.10
Rot. Bonds6

About 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid

4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019561) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122019561
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid
SMILESCC(C)N(Cc1ccco1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20N2O4/c1-12(2)19(11-15-4-3-9-23-15)17(22)18-10-13-5-7-14(8-6-13)16(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyYMLFWERLZKHNSI-UHFFFAOYSA-N
XLogP3.10
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[benzyl(butan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 122021099
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
4-[[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]methyl]benzoic acid
CID 122021129
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[acetyl(furan-2-ylmethyl)amino]benzoic acid
CID 39359965
N-benzyl-6-(furan-2-ylmethylamino)-N-propan-2-ylpyridine-3-carboxamide
CID 109155319
2-[ethylcarbamoyl(propan-2-yl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3303981
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
4-[[[4-[[ethyl(propan-2-yl)amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 119353542
1-benzhydryl-3-(4-ethylphenyl)-1-(furan-2-ylmethyl)urea
CID 42709329
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propan-2-ylbenzamide
CID 3690061
3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(furan-2-ylmethyl)-1-methylurea
CID 48962748

Frequently Asked Questions

What is the IUPAC name of 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid (CID 122019561) is 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid is CC(C)N(Cc1ccco1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is YMLFWERLZKHNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(2)19(11-15-4-3-9-23-15)17(22)18-10-13-5-7-14(8-6-13)16(20)21/h3-9,12H,10-11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid?
4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[furan-2-ylmethyl(propan-2-yl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).