1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

C19H22F3N3O2 — CID 60548052

IUPAC1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(OCC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H22F3N3O2/c1-25(16-8-3-2-4-9-16)12-6-11-23-18(26)24-15-7-5-10-17(13-15)27-14-19(20,21)22/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,23,24,26)
InChIKeyZLOWTHTYKNVZKL-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.28
Rot. Bonds8

About 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea

1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (PubChem CID 60548052) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
PubChem CID60548052
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(OCC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H22F3N3O2/c1-25(16-8-3-2-4-9-16)12-6-11-23-18(26)24-15-7-5-10-17(13-15)27-14-19(20,21)22/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,23,24,26)
InChIKeyZLOWTHTYKNVZKL-UHFFFAOYSA-N
XLogP4.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
CID 65173936
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea
CID 52665262
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
2-(3-bromophenoxy)-N-[3-(N-methylanilino)propyl]acetamide
CID 8802905
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
N,N-diethyl-4-[3-(N-methylanilino)propylcarbamoylamino]benzamide
CID 52594655

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea (CID 60548052) is 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is CN(CCCNC(=O)Nc1cccc(OCC(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
The InChIKey is ZLOWTHTYKNVZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-25(16-8-3-2-4-9-16)12-6-11-23-18(26)24-15-7-5-10-17(13-15)27-14-19(20,21)22/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea?
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea has a molecular weight of 381.40 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea is sourced from PubChem (CID 60548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).