1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C19H29F3N4O2 — CID 78889597

IUPAC1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCCN1CCN(Cc2ccccc2CNC(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-2-25-8-10-26(11-9-25)14-17-6-4-3-5-16(17)13-24-18(27)23-7-12-28-15-19(20,21)22/h3-6H,2,7-15H2,1H3,(H2,23,24,27)
InChIKeyKLIDRWNGBCUJSX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.20
Rot. Bonds9

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

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 78889597) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID78889597
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESCCN1CCN(Cc2ccccc2CNC(=O)NCCOCC(F)(F)F)CC1
InChIInChI=1S/C19H29F3N4O2/c1-2-25-8-10-26(11-9-25)14-17-6-4-3-5-16(17)13-24-18(27)23-7-12-28-15-19(20,21)22/h3-6H,2,7-15H2,1H3,(H2,23,24,27)
InChIKeyKLIDRWNGBCUJSX-UHFFFAOYSA-N
XLogP2.20
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55715142
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(N-methylanilino)ethyl]urea
CID 78886135
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111694028
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119901686
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743958
2-[2-[(2-ethoxyethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317508
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 112829490
N-[2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 55842889
N-[4-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55714907

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 78889597) is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is CCN1CCN(Cc2ccccc2CNC(=O)NCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is KLIDRWNGBCUJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-2-25-8-10-26(11-9-25)14-17-6-4-3-5-16(17)13-24-18(27)23-7-12-28-15-19(20,21)22/h3-6H,2,7-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 402.46 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 78889597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).