1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea

C28H39N5O3 — CID 10323444

IUPAC1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)nc2C)cccc1N(C)C
InChIInChI=1S/C28H39N5O3/c1-6-7-8-17-29-28(34)31-27-25(32(3)4)11-9-12-26(27)36-19-10-18-33-20-24(30-21(33)2)22-13-15-23(35-5)16-14-22/h9,11-16,20H,6-8,10,17-19H2,1-5H3,(H2,29,31,34)
InChIKeyWKPWXRIKPSERBM-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.71
Rot. Bonds13

About 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea (PubChem CID 10323444) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea
PubChem CID10323444
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)nc2C)cccc1N(C)C
InChIInChI=1S/C28H39N5O3/c1-6-7-8-17-29-28(34)31-27-25(32(3)4)11-9-12-26(27)36-19-10-18-33-20-24(30-21(33)2)22-13-15-23(35-5)16-14-22/h9,11-16,20H,6-8,10,17-19H2,1-5H3,(H2,29,31,34)
InChIKeyWKPWXRIKPSERBM-UHFFFAOYSA-N
XLogP5.71
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea (CID 10323444) is 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCn2cc(-c3ccc(OC)cc3)nc2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea?
The InChIKey is WKPWXRIKPSERBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-6-7-8-17-29-28(34)31-27-25(32(3)4)11-9-12-26(27)36-19-10-18-33-20-24(30-21(33)2)22-13-15-23(35-5)16-14-22/h9,11-16,20H,6-8,10,17-19H2,1-5H3,(H2,29,31,34).
What are the key properties of 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea has a molecular weight of 493.65 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-2-methylimidazol-1-yl]propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 10323444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).