2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol

C31H47N5O4 — CID 145499024

IUPAC2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol
SMILESCCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ncccc1CCC)C1CC1.Cc1ccc(O)cc1
InChIInChI=1S/C24H39N5O3.C7H8O/c1-4-8-18-9-6-14-25-20(18)10-7-15-26-21(30)16-28-22(31)17-29(3)24(32)23(19-11-12-19)27-13-5-2;1-6-2-4-7(8)5-3-6/h6,9,14,19,23,27H,4-5,7-8,10-13,15-17H2,1-3H3,(H,26,30)(H,28,31);2-5,8H,1H3
InChIKeyPNXXJVRYKURYMA-UHFFFAOYSA-N
MW553.75 g/mol
LogP3.14
Rot. Bonds15

About 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol

2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol (PubChem CID 145499024) has the molecular formula C31H47N5O4 and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol.

Molecular Properties

Compound Name2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol
PubChem CID145499024
Molecular FormulaC31H47N5O4
Molecular Weight553.75 g/mol
Exact Mass553.36
IUPAC Name2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol
SMILESCCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ncccc1CCC)C1CC1.Cc1ccc(O)cc1
InChIInChI=1S/C24H39N5O3.C7H8O/c1-4-8-18-9-6-14-25-20(18)10-7-15-26-21(30)16-28-22(31)17-29(3)24(32)23(19-11-12-19)27-13-5-2;1-6-2-4-7(8)5-3-6/h6,9,14,19,23,27H,4-5,7-8,10-13,15-17H2,1-3H3,(H,26,30)(H,28,31);2-5,8H,1H3
InChIKeyPNXXJVRYKURYMA-UHFFFAOYSA-N
XLogP3.14
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol?
The IUPAC name of 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol (CID 145499024) is 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol.
What is the SMILES notation for 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol?
The canonical SMILES for 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol is CCCNC(C(=O)N(C)CC(=O)NCC(=O)NCCCc1ncccc1CCC)C1CC1.Cc1ccc(O)cc1.
What is the InChIKey of 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol?
The InChIKey is PNXXJVRYKURYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3.C7H8O/c1-4-8-18-9-6-14-25-20(18)10-7-15-26-21(30)16-28-22(31)17-29(3)24(32)23(19-11-12-19)27-13-5-2;1-6-2-4-7(8)5-3-6/h6,9,14,19,23,27H,4-5,7-8,10-13,15-17H2,1-3H3,(H,26,30)(H,28,31);2-5,8H,1H3.
What are the key properties of 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol?
2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol has a molecular weight of 553.75 g/mol, XLogP of 3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-methyl-N-[2-oxo-2-[[2-oxo-2-[3-(3-propyl-2-pyridinyl)propylamino]ethyl]amino]ethyl]-2-(propylamino)acetamide;4-methylphenol is sourced from PubChem (CID 145499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).