1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea

C18H25N3O2 — CID 86952276

IUPAC1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCc1cc(CNC(=O)NCCCN(C)c2ccccc2)c(C)o1
InChIInChI=1S/C18H25N3O2/c1-14-12-16(15(2)23-14)13-20-18(22)19-10-7-11-21(3)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,19,20,22)
InChIKeySWBLDYKKBJPIBS-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.22
Rot. Bonds7

About 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea

1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea (PubChem CID 86952276) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea
PubChem CID86952276
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCc1cc(CNC(=O)NCCCN(C)c2ccccc2)c(C)o1
InChIInChI=1S/C18H25N3O2/c1-14-12-16(15(2)23-14)13-20-18(22)19-10-7-11-21(3)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,19,20,22)
InChIKeySWBLDYKKBJPIBS-UHFFFAOYSA-N
XLogP3.22
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(N-methylanilino)propyl]urea
CID 3497237
1-(3-cyclopentylpropyl)-3-[(2,5-dimethylfuran-3-yl)methyl]urea
CID 86952275
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
1-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111450680
1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55769843
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
N-[(2,5-dimethylfuran-3-yl)methyl]-3-phenylprop-2-enamide
CID 71960718
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 86952438
2,4,6-trimethyl-N-[3-(N-methylanilino)propyl]benzamide
CID 112810441
1-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 86952267

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea (CID 86952276) is 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea is Cc1cc(CNC(=O)NCCCN(C)c2ccccc2)c(C)o1.
What is the InChIKey of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is SWBLDYKKBJPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14-12-16(15(2)23-14)13-20-18(22)19-10-7-11-21(3)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea?
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 315.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylfuran-3-yl)methyl]-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 86952276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).