N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid

C15H18ClF3N2O5 — CID 129032572

IUPACN-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17ClN2O3.C2HF3O2/c1-15-5-3-4-13(18)16-11-7-12(19-2)9(8-17)6-10(11)14;3-2(4,5)1(6)7/h6-8,15H,3-5H2,1-2H3,(H,16,18);(H,6,7)
InChIKeyBMQRVPWCVUHYDS-UHFFFAOYSA-N
MW398.77 g/mol
LogP2.73
Rot. Bonds7

About N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid

N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 129032572) has the molecular formula C15H18ClF3N2O5 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid
PubChem CID129032572
Molecular FormulaC15H18ClF3N2O5
Molecular Weight398.77 g/mol
Exact Mass398.09
IUPAC NameN-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17ClN2O3.C2HF3O2/c1-15-5-3-4-13(18)16-11-7-12(19-2)9(8-17)6-10(11)14;3-2(4,5)1(6)7/h6-8,15H,3-5H2,1-2H3,(H,16,18);(H,6,7)
InChIKeyBMQRVPWCVUHYDS-UHFFFAOYSA-N
XLogP2.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid (CID 129032572) is N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid is CNCCCC(=O)Nc1cc(OC)c(C=O)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BMQRVPWCVUHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3.C2HF3O2/c1-15-5-3-4-13(18)16-11-7-12(19-2)9(8-17)6-10(11)14;3-2(4,5)1(6)7/h6-8,15H,3-5H2,1-2H3,(H,16,18);(H,6,7).
What are the key properties of N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 398.77 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-formyl-5-methoxyphenyl)-4-(methylamino)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129032572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).