formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea

C16H24N4O5 — CID 154909155

IUPACformic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCN(CCn1ccnc1)C(=O)NCC(CO)Cc1ccco1.O=CO
InChIInChI=1S/C15H22N4O3.CH2O2/c1-18(6-7-19-5-4-16-12-19)15(21)17-10-13(11-20)9-14-3-2-8-22-14;2-1-3/h2-5,8,12-13,20H,6-7,9-11H2,1H3,(H,17,21);1H,(H,2,3)
InChIKeyPLHFHQPYOARPIO-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.67
Rot. Bonds8

About formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea

formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea (PubChem CID 154909155) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea.

Molecular Properties

Compound Nameformic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
PubChem CID154909155
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameformic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCN(CCn1ccnc1)C(=O)NCC(CO)Cc1ccco1.O=CO
InChIInChI=1S/C15H22N4O3.CH2O2/c1-18(6-7-19-5-4-16-12-19)15(21)17-10-13(11-20)9-14-3-2-8-22-14;2-1-3/h2-5,8,12-13,20H,6-7,9-11H2,1H3,(H,17,21);1H,(H,2,3)
InChIKeyPLHFHQPYOARPIO-UHFFFAOYSA-N
XLogP0.67
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(2-imidazol-1-ylethyl)-1-methylurea
CID 125439891
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methylurea
CID 126433948
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 72886953
1-[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 125164091
ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
N-(furan-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
CID 61067392
1-(2-imidazol-1-ylethyl)-1-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119067663
1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
CID 42944308
1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 97453437
3-(2,6-dimethyl-4-pyridinyl)-1-(2-imidazol-1-ylethyl)-1-methylurea
CID 167968519
4-(furan-2-carbonyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide
CID 111166861
N-(furan-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 17156294

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The IUPAC name of formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea (CID 154909155) is formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea.
What is the SMILES notation for formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The canonical SMILES for formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea is CN(CCn1ccnc1)C(=O)NCC(CO)Cc1ccco1.O=CO.
What is the InChIKey of formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
The InChIKey is PLHFHQPYOARPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.CH2O2/c1-18(6-7-19-5-4-16-12-19)15(21)17-10-13(11-20)9-14-3-2-8-22-14;2-1-3/h2-5,8,12-13,20H,6-7,9-11H2,1H3,(H,17,21);1H,(H,2,3).
What are the key properties of formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea?
formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea has a molecular weight of 352.39 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-(2-imidazol-1-ylethyl)-1-methylurea is sourced from PubChem (CID 154909155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).