2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid

C18H27F3N4O3 — CID 141120602

IUPAC2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
SMILESCCN(CC)CCCN(CCNC(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4O3/c1-3-24(4-2)11-5-12-25(13-10-22-17(27)28)16(26)23-15-8-6-14(7-9-15)18(19,20)21/h6-9,22H,3-5,10-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMOHGGWAWAGYGTG-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.54
Rot. Bonds10

About 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid

2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid (PubChem CID 141120602) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
PubChem CID141120602
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid
SMILESCCN(CC)CCCN(CCNC(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4O3/c1-3-24(4-2)11-5-12-25(13-10-22-17(27)28)16(26)23-15-8-6-14(7-9-15)18(19,20)21/h6-9,22H,3-5,10-13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMOHGGWAWAGYGTG-UHFFFAOYSA-N
XLogP3.54
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]carbamate
CID 68920139
1-[2-(diethylamino)ethyl]-1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87623426
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
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(diethylamino)ethyl]oxamide
CID 108522216
N-[2-(diethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162537189

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid (CID 141120602) is 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid is CCN(CC)CCCN(CCNC(=O)O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid?
The InChIKey is MOHGGWAWAGYGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-3-24(4-2)11-5-12-25(13-10-22-17(27)28)16(26)23-15-8-6-14(7-9-15)18(19,20)21/h6-9,22H,3-5,10-13H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid?
2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid has a molecular weight of 404.43 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 141120602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).