N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C20H30FN3O3 — CID 119662801

IUPACN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C20H30FN3O3/c1-14(2)18(23-19(25)15-4-6-16(21)7-5-15)20(26)24-11-8-17(9-12-24)27-13-3-10-22/h4-7,14,17-18H,3,8-13,22H2,1-2H3,(H,23,25)
InChIKeyPBLZPRNPWDYWQN-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.94
Rot. Bonds8

About N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 119662801) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID119662801
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC NameN-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C20H30FN3O3/c1-14(2)18(23-19(25)15-4-6-16(21)7-5-15)20(26)24-11-8-17(9-12-24)27-13-3-10-22/h4-7,14,17-18H,3,8-13,22H2,1-2H3,(H,23,25)
InChIKeyPBLZPRNPWDYWQN-UHFFFAOYSA-N
XLogP1.94
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 119662801) is N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is PBLZPRNPWDYWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-14(2)18(23-19(25)15-4-6-16(21)7-5-15)20(26)24-11-8-17(9-12-24)27-13-3-10-22/h4-7,14,17-18H,3,8-13,22H2,1-2H3,(H,23,25).
What are the key properties of N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 379.48 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 119662801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).