N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol

C33H47FN4O4 — CID 145498782

IUPACN-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol
SMILESCCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ccc(F)cc1C1CCC1)C1CC1.Cc1ccc(O)cc1
InChIInChI=1S/C26H39FN4O3.C7H8O/c1-3-13-29-25(20-9-10-20)26(34)31(2)17-24(33)30-16-23(32)28-14-5-8-19-11-12-21(27)15-22(19)18-6-4-7-18;1-6-2-4-7(8)5-3-6/h11-12,15,18,20,25,29H,3-10,13-14,16-17H2,1-2H3,(H,28,32)(H,30,33);2-5,8H,1H3
InChIKeyBUBYRFKECXAGLI-UHFFFAOYSA-N
MW582.76 g/mol
LogP4.20
Rot. Bonds14

About N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol

N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol (PubChem CID 145498782) has the molecular formula C33H47FN4O4 and a molecular weight of 582.76 g/mol. Its IUPAC name is N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol.

Molecular Properties

Compound NameN-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol
PubChem CID145498782
Molecular FormulaC33H47FN4O4
Molecular Weight582.76 g/mol
Exact Mass582.36
IUPAC NameN-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol
SMILESCCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ccc(F)cc1C1CCC1)C1CC1.Cc1ccc(O)cc1
InChIInChI=1S/C26H39FN4O3.C7H8O/c1-3-13-29-25(20-9-10-20)26(34)31(2)17-24(33)30-16-23(32)28-14-5-8-19-11-12-21(27)15-22(19)18-6-4-7-18;1-6-2-4-7(8)5-3-6/h11-12,15,18,20,25,29H,3-10,13-14,16-17H2,1-2H3,(H,28,32)(H,30,33);2-5,8H,1H3
InChIKeyBUBYRFKECXAGLI-UHFFFAOYSA-N
XLogP4.20
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol?
The IUPAC name of N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol (CID 145498782) is N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol.
What is the SMILES notation for N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol?
The canonical SMILES for N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol is CCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ccc(F)cc1C1CCC1)C1CC1.Cc1ccc(O)cc1.
What is the InChIKey of N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol?
The InChIKey is BUBYRFKECXAGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN4O3.C7H8O/c1-3-13-29-25(20-9-10-20)26(34)31(2)17-24(33)30-16-23(32)28-14-5-8-19-11-12-21(27)15-22(19)18-6-4-7-18;1-6-2-4-7(8)5-3-6/h11-12,15,18,20,25,29H,3-10,13-14,16-17H2,1-2H3,(H,28,32)(H,30,33);2-5,8H,1H3.
What are the key properties of N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol?
N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol has a molecular weight of 582.76 g/mol, XLogP of 4.20, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(2-cyclobutyl-4-fluorophenyl)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-2-cyclopropyl-N-methyl-2-(propylamino)acetamide;4-methylphenol is sourced from PubChem (CID 145498782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).