1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea

C21H31F3N4O3 — CID 56505477

IUPAC1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O3/c1-26(16-18-6-3-2-4-7-18)20(30)25-9-8-19(29)28-13-11-27(12-14-28)10-5-15-31-17-21(22,23)24/h2-4,6-7H,5,8-17H2,1H3,(H,25,30)
InChIKeyNONJOWZKRYGNLN-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.33
Rot. Bonds10

About 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea

1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea (PubChem CID 56505477) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
PubChem CID56505477
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C21H31F3N4O3/c1-26(16-18-6-3-2-4-7-18)20(30)25-9-8-19(29)28-13-11-27(12-14-28)10-5-15-31-17-21(22,23)24/h2-4,6-7H,5,8-17H2,1H3,(H,25,30)
InChIKeyNONJOWZKRYGNLN-UHFFFAOYSA-N
XLogP2.33
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-methyl-3-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]urea;hydrochloride
CID 119561837
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
CID 56516624
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119518811
1-benzyl-3-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516014
3-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-1-benzyl-1-methylurea
CID 119411270
1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516825
1-benzyl-1-methyl-3-[3-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-3-oxopropyl]urea
CID 56515328
3-[[benzyl(methyl)carbamoyl]amino]-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446987
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-benzyl-3-[3-[4-(2,5-dimethylphenoxy)piperidin-1-yl]-3-oxopropyl]-1-methylurea
CID 56540351
1-[3-[[benzyl(methyl)carbamoyl]amino]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257410

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea?
The IUPAC name of 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea (CID 56505477) is 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea is CN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea?
The InChIKey is NONJOWZKRYGNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O3/c1-26(16-18-6-3-2-4-7-18)20(30)25-9-8-19(29)28-13-11-27(12-14-28)10-5-15-31-17-21(22,23)24/h2-4,6-7H,5,8-17H2,1H3,(H,25,30).
What are the key properties of 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea?
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea has a molecular weight of 444.50 g/mol, XLogP of 2.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 56505477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).