1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea

C23H29N5O2 — CID 10069976

IUPAC1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C23H29N5O2/c1-4-24-23(29)26-22-20(27(2)3)12-8-13-21(22)30-15-9-14-28-16-19(25-17-28)18-10-6-5-7-11-18/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H2,24,26,29)
InChIKeyMEWZJCJSOWUGOM-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.23
Rot. Bonds9

About 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea

1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea (PubChem CID 10069976) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea
PubChem CID10069976
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIInChI=1S/C23H29N5O2/c1-4-24-23(29)26-22-20(27(2)3)12-8-13-21(22)30-15-9-14-28-16-19(25-17-28)18-10-6-5-7-11-18/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H2,24,26,29)
InChIKeyMEWZJCJSOWUGOM-UHFFFAOYSA-N
XLogP4.23
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea (CID 10069976) is 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea is CCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea?
The InChIKey is MEWZJCJSOWUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-24-23(29)26-22-20(27(2)3)12-8-13-21(22)30-15-9-14-28-16-19(25-17-28)18-10-6-5-7-11-18/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H2,24,26,29).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea?
1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea has a molecular weight of 407.52 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(4-phenylimidazol-1-yl)propoxy]phenyl]-3-ethylurea is sourced from PubChem (CID 10069976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).