tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate

C22H35F3N4O3 — CID 68920139

IUPACtert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
SMILESCCN(CC)CCCN(CCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H35F3N4O3/c1-6-28(7-2)14-8-15-29(16-13-26-20(31)32-21(3,4)5)19(30)27-18-11-9-17(10-12-18)22(23,24)25/h9-12H,6-8,13-16H2,1-5H3,(H,26,31)(H,27,30)
InChIKeyHLQDPIRLQWANOC-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.80
Rot. Bonds10

About tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate

tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate (PubChem CID 68920139) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
PubChem CID68920139
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC Nametert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
SMILESCCN(CC)CCCN(CCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H35F3N4O3/c1-6-28(7-2)14-8-15-29(16-13-26-20(31)32-21(3,4)5)19(30)27-18-11-9-17(10-12-18)22(23,24)25/h9-12H,6-8,13-16H2,1-5H3,(H,26,31)(H,27,30)
InChIKeyHLQDPIRLQWANOC-UHFFFAOYSA-N
XLogP4.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
CID 141120602
1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87623426
tert-butyl N-[2-[N-acetyl-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061526
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68918542
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11577325
1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87621893
2-[ethyl(2-methylprop-2-enyl)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 78787473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate (CID 68920139) is tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate is CCN(CC)CCCN(CCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate?
The InChIKey is HLQDPIRLQWANOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O3/c1-6-28(7-2)14-8-15-29(16-13-26-20(31)32-21(3,4)5)19(30)27-18-11-9-17(10-12-18)22(23,24)25/h9-12H,6-8,13-16H2,1-5H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate is sourced from PubChem (CID 68920139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).