N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide

C22H30N2O2 — CID 10316137

IUPACN-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCCCNC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C22H30N2O2/c1-4-22(25)24-20-11-12-21(26-14-8-13-23-17(2)3)19(16-20)15-18-9-6-5-7-10-18/h5-7,9-12,16-17,23H,4,8,13-15H2,1-3H3,(H,24,25)
InChIKeyHWLIVMUCSVPXMX-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.39
Rot. Bonds10

About N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide

N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide (PubChem CID 10316137) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide
PubChem CID10316137
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC NameN-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(OCCCNC(C)C)c(Cc2ccccc2)c1
InChIInChI=1S/C22H30N2O2/c1-4-22(25)24-20-11-12-21(26-14-8-13-23-17(2)3)19(16-20)15-18-9-6-5-7-10-18/h5-7,9-12,16-17,23H,4,8,13-15H2,1-3H3,(H,24,25)
InChIKeyHWLIVMUCSVPXMX-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide?
The IUPAC name of N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide (CID 10316137) is N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide.
What is the SMILES notation for N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide?
The canonical SMILES for N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide is CCC(=O)Nc1ccc(OCCCNC(C)C)c(Cc2ccccc2)c1.
What is the InChIKey of N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide?
The InChIKey is HWLIVMUCSVPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-22(25)24-20-11-12-21(26-14-8-13-23-17(2)3)19(16-20)15-18-9-6-5-7-10-18/h5-7,9-12,16-17,23H,4,8,13-15H2,1-3H3,(H,24,25).
What are the key properties of N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide?
N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide has a molecular weight of 354.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-4-[3-(propan-2-ylamino)propoxy]phenyl]propanamide is sourced from PubChem (CID 10316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).