1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea

C21H21N5O2 — CID 94652276

IUPAC1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea
SMILESCc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C21H21N5O2/c1-16-13-19(28-18-5-3-17(14-22)4-6-18)7-8-20(16)25-21(27)24-9-2-11-26-12-10-23-15-26/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,24,25,27)
InChIKeyMOXKSEBJVVIFBW-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea

1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea (PubChem CID 94652276) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea
PubChem CID94652276
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea
SMILESCc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCCCn1ccnc1
InChIInChI=1S/C21H21N5O2/c1-16-13-19(28-18-5-3-17(14-22)4-6-18)7-8-20(16)25-21(27)24-9-2-11-26-12-10-23-15-26/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,24,25,27)
InChIKeyMOXKSEBJVVIFBW-UHFFFAOYSA-N
XLogP4.07
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
1-(3-imidazol-1-ylpropyl)-3-(1-methylindol-4-yl)urea
CID 56823902
1-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 72883787
1-(3-imidazol-1-ylpropyl)-3-(5-methyl-2-pyridinyl)urea
CID 86788667
1-(2,3-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 47032146
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
1-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(triazol-1-yl)propyl]urea
CID 72936586
4-[(2-methyl-4-pyrimidin-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122078035
1-(3-chloro-2-methylsulfanylphenyl)-3-(3-imidazol-1-ylpropyl)urea
CID 75374612
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea?
The IUPAC name of 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea (CID 94652276) is 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea?
The canonical SMILES for 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea is Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCCCn1ccnc1.
What is the InChIKey of 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea?
The InChIKey is MOXKSEBJVVIFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-16-13-19(28-18-5-3-17(14-22)4-6-18)7-8-20(16)25-21(27)24-9-2-11-26-12-10-23-15-26/h3-8,10,12-13,15H,2,9,11H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea?
1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea has a molecular weight of 375.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyanophenoxy)-2-methylphenyl]-3-(3-imidazol-1-ylpropyl)urea is sourced from PubChem (CID 94652276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).