1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea

C20H30N4O2 — CID 176560152

IUPAC1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
SMILESCNC(=O)NCCOCCCCC(c1cnc[nH]1)c1cccc(C)c1C
InChIInChI=1S/C20H30N4O2/c1-15-7-6-9-17(16(15)2)18(19-13-22-14-24-19)8-4-5-11-26-12-10-23-20(25)21-3/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyMQBIECUYSPLHCA-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea

1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea (PubChem CID 176560152) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
PubChem CID176560152
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea
SMILESCNC(=O)NCCOCCCCC(c1cnc[nH]1)c1cccc(C)c1C
InChIInChI=1S/C20H30N4O2/c1-15-7-6-9-17(16(15)2)18(19-13-22-14-24-19)8-4-5-11-26-12-10-23-20(25)21-3/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,22,24)(H2,21,23,25)
InChIKeyMQBIECUYSPLHCA-UHFFFAOYSA-N
XLogP3.27
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 176559960
2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethanamine
CID 172505839
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587
5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
N-[2-[2-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methoxy]ethoxy]ethyl]methanesulfonamide
CID 172505571
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
CID 172505577
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-3-fluorophenyl]acetamide
CID 172505573
1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea
CID 176559905
ethyl 2-hydroxy-3-[1-(1H-imidazol-5-yl)pentyl]benzoate
CID 23053722
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
CID 169437868
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 176560146

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea (CID 176560152) is 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea is CNC(=O)NCCOCCCCC(c1cnc[nH]1)c1cccc(C)c1C.
What is the InChIKey of 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea?
The InChIKey is MQBIECUYSPLHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15-7-6-9-17(16(15)2)18(19-13-22-14-24-19)8-4-5-11-26-12-10-23-20(25)21-3/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea?
1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea has a molecular weight of 358.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2,3-dimethylphenyl)-5-(1H-imidazol-5-yl)pentoxy]ethyl]-3-methylurea is sourced from PubChem (CID 176560152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).