[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

C20H22F3N3O3 — CID 165118503

IUPAC[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCCCc1ccc(NC(=O)c2ccc(CCN)cc2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)19(28)29-17-12-14(9-11-25)5-8-16(17)18(27)26-15-6-3-13(4-7-15)2-1-10-24/h3-8,12H,1-2,9-11,24-25H2,(H,26,27)
InChIKeyYWWRXUYTWIGACY-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.80
Rot. Bonds8

About [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 165118503) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID165118503
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESNCCCc1ccc(NC(=O)c2ccc(CCN)cc2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O3/c21-20(22,23)19(28)29-17-12-14(9-11-25)5-8-16(17)18(27)26-15-6-3-13(4-7-15)2-1-10-24/h3-8,12H,1-2,9-11,24-25H2,(H,26,27)
InChIKeyYWWRXUYTWIGACY-UHFFFAOYSA-N
XLogP2.80
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminopropyl)phenyl]-2-methylbenzamide
CID 28754642
N-[4-(2-aminoethyl)phenyl]-2,4-dimethylbenzamide
CID 62302184
2-N,5-N-bis[4-(2-aminoethyl)phenyl]thiophene-2,5-dicarboxamide;2,2,2-trifluoroacetic acid
CID 175843411
N-[4-(2-aminoethyl)phenyl]-2-hydroxybenzamide
CID 62303022
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496
N-[4-(2-aminoethyl)phenyl]-3-fluoropyridine-4-carboxamide
CID 64951437
N-[4-(2-aminoethyl)phenyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103308990
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
N-(4-butylphenyl)-2,4-difluorobenzamide
CID 8961049
N-[4-(2-aminoethyl)phenyl]-5-fluoropyridine-3-carboxamide
CID 104785334
N-[4-(2-aminoethyl)phenyl]-2-fluoro-6-methoxybenzamide
CID 65433013
methyl N-[4-(4-aminobutyl)phenyl]carbamate
CID 117318517

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 165118503) is [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is NCCCc1ccc(NC(=O)c2ccc(CCN)cc2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is YWWRXUYTWIGACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c21-20(22,23)19(28)29-17-12-14(9-11-25)5-8-16(17)18(27)26-15-6-3-13(4-7-15)2-1-10-24/h3-8,12H,1-2,9-11,24-25H2,(H,26,27).
What are the key properties of [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
[5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 409.41 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethyl)-2-[[4-(3-aminopropyl)phenyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 165118503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).