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

C27H41N5O2 — CID 11754350

IUPAC1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C
InChIInChI=1S/C27H41N5O2/c1-4-5-9-16-28-27(33)29-26-24(30(2)3)14-10-15-25(26)34-22-11-17-31-18-20-32(21-19-31)23-12-7-6-8-13-23/h6-8,10,12-15H,4-5,9,11,16-22H2,1-3H3,(H2,28,29,33)
InChIKeyWCEUIQJKUJZNNO-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.66
Rot. Bonds12

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

1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea (PubChem CID 11754350) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea
PubChem CID11754350
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C
InChIInChI=1S/C27H41N5O2/c1-4-5-9-16-28-27(33)29-26-24(30(2)3)14-10-15-25(26)34-22-11-17-31-18-20-32(21-19-31)23-12-7-6-8-13-23/h6-8,10,12-15H,4-5,9,11,16-22H2,1-3H3,(H2,28,29,33)
InChIKeyWCEUIQJKUJZNNO-UHFFFAOYSA-N
XLogP4.66
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.66
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-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea (CID 11754350) is 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(OCCCN2CCN(c3ccccc3)CC2)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea?
The InChIKey is WCEUIQJKUJZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-4-5-9-16-28-27(33)29-26-24(30(2)3)14-10-15-25(26)34-22-11-17-31-18-20-32(21-19-31)23-12-7-6-8-13-23/h6-8,10,12-15H,4-5,9,11,16-22H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea has a molecular weight of 467.66 g/mol, XLogP of 4.66, 12 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-phenylpiperazin-1-yl)propoxy]phenyl]-3-pentylurea is sourced from PubChem (CID 11754350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).