1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea

C22H35N3O3 — CID 176559905

IUPAC1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea
SMILESC=C/C=C(/C(COCCOCCNC(=O)NC)c1cccc(C)c1C)N(C)C
InChIInChI=1S/C22H35N3O3/c1-7-9-21(25(5)6)20(19-11-8-10-17(2)18(19)3)16-28-15-14-27-13-12-24-22(26)23-4/h7-11,20H,1,12-16H2,2-6H3,(H2,23,24,26)/b21-9-
InChIKeyANPGUZSVDREZFF-NKVSQWTQSA-N
MW389.54 g/mol
LogP2.98
Rot. Bonds12

About 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea

1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea (PubChem CID 176559905) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea
PubChem CID176559905
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea
SMILESC=C/C=C(/C(COCCOCCNC(=O)NC)c1cccc(C)c1C)N(C)C
InChIInChI=1S/C22H35N3O3/c1-7-9-21(25(5)6)20(19-11-8-10-17(2)18(19)3)16-28-15-14-27-13-12-24-22(26)23-4/h7-11,20H,1,12-16H2,2-6H3,(H2,23,24,26)/b21-9-
InChIKeyANPGUZSVDREZFF-NKVSQWTQSA-N
XLogP2.98
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea (CID 176559905) is 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea is C=C/C=C(/C(COCCOCCNC(=O)NC)c1cccc(C)c1C)N(C)C.
What is the InChIKey of 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea?
The InChIKey is ANPGUZSVDREZFF-NKVSQWTQSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-7-9-21(25(5)6)20(19-11-8-10-17(2)18(19)3)16-28-15-14-27-13-12-24-22(26)23-4/h7-11,20H,1,12-16H2,2-6H3,(H2,23,24,26)/b21-9-.
What are the key properties of 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea?
1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea has a molecular weight of 389.54 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3Z)-3-(dimethylamino)-2-(2,3-dimethylphenyl)hexa-3,5-dienoxy]ethoxy]ethyl]-3-methylurea is sourced from PubChem (CID 176559905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).