1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid

C18H26N4O4 — CID 154908783

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid
SMILESCc1ccc(OCCCN(C)C(=O)NCc2ncc[nH]2)c(C)c1.O=CO
InChIInChI=1S/C17H24N4O2.CH2O2/c1-13-5-6-15(14(2)11-13)23-10-4-9-21(3)17(22)20-12-16-18-7-8-19-16;2-1-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H,(H,2,3)
InChIKeyRRWOFYIMAZXUOD-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.34
Rot. Bonds7

About 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid

1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid (PubChem CID 154908783) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid
PubChem CID154908783
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid
SMILESCc1ccc(OCCCN(C)C(=O)NCc2ncc[nH]2)c(C)c1.O=CO
InChIInChI=1S/C17H24N4O2.CH2O2/c1-13-5-6-15(14(2)11-13)23-10-4-9-21(3)17(22)20-12-16-18-7-8-19-16;2-1-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H,(H,2,3)
InChIKeyRRWOFYIMAZXUOD-UHFFFAOYSA-N
XLogP2.34
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 63939271
(7S)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842287
(7R)-N-[3-(2,4-dimethylphenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 124842288
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]urea
CID 125440253
1-[3-(2,4-dimethylphenoxy)propyl]-1-methyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 122562465
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
N-(3-aminopropyl)-N-[(2,4-dimethylphenoxy)methylcarbamoyl]formamide
CID 108870763
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzamide
CID 63929949
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
2-chloro-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 106509738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid (CID 154908783) is 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid is Cc1ccc(OCCCN(C)C(=O)NCc2ncc[nH]2)c(C)c1.O=CO.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid?
The InChIKey is RRWOFYIMAZXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.CH2O2/c1-13-5-6-15(14(2)11-13)23-10-4-9-21(3)17(22)20-12-16-18-7-8-19-16;2-1-3/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,19)(H,20,22);1H,(H,2,3).
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid?
1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid has a molecular weight of 362.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]-3-(1H-imidazol-2-ylmethyl)-1-methylurea;formic acid is sourced from PubChem (CID 154908783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).