1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea

C26H38FN5O — CID 55912033

IUPAC1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCN(Cc2ccccc2CNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H38FN5O/c1-4-30-14-16-31(17-15-30)21-24-8-6-5-7-23(24)19-28-26(33)32(18-13-29(2)3)20-22-9-11-25(27)12-10-22/h5-12H,4,13-21H2,1-3H3,(H,28,33)
InChIKeyJSMROXRTLBUXFM-UHFFFAOYSA-N
MW455.62 g/mol
LogP3.24
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea

1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 55912033) has the molecular formula C26H38FN5O and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea
PubChem CID55912033
Molecular FormulaC26H38FN5O
Molecular Weight455.62 g/mol
Exact Mass455.31
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCCN1CCN(Cc2ccccc2CNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H38FN5O/c1-4-30-14-16-31(17-15-30)21-24-8-6-5-7-23(24)19-28-26(33)32(18-13-29(2)3)20-22-9-11-25(27)12-10-22/h5-12H,4,13-21H2,1-3H3,(H,28,33)
InChIKeyJSMROXRTLBUXFM-UHFFFAOYSA-N
XLogP3.24
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea (CID 55912033) is 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea is CCN1CCN(Cc2ccccc2CNC(=O)N(CCN(C)C)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is JSMROXRTLBUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O/c1-4-30-14-16-31(17-15-30)21-24-8-6-5-7-23(24)19-28-26(33)32(18-13-29(2)3)20-22-9-11-25(27)12-10-22/h5-12H,4,13-21H2,1-3H3,(H,28,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea?
1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 455.62 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 55912033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).