N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide

C25H36N2O2 — CID 121399532

IUPACN-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide
SMILESCCCCCN(CCCN)C(=O)CCc1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C25H36N2O2/c1-3-4-8-17-27(18-9-16-26)25(28)15-13-22-12-14-24(21(2)19-22)29-20-23-10-6-5-7-11-23/h5-7,10-12,14,19H,3-4,8-9,13,15-18,20,26H2,1-2H3
InChIKeyJDXLAJLQAWHCJV-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.87
Rot. Bonds13

About N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide

N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide (PubChem CID 121399532) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide
PubChem CID121399532
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC NameN-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide
SMILESCCCCCN(CCCN)C(=O)CCc1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C25H36N2O2/c1-3-4-8-17-27(18-9-16-26)25(28)15-13-22-12-14-24(21(2)19-22)29-20-23-10-6-5-7-11-23/h5-7,10-12,14,19H,3-4,8-9,13,15-18,20,26H2,1-2H3
InChIKeyJDXLAJLQAWHCJV-UHFFFAOYSA-N
XLogP4.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide?
The IUPAC name of N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide (CID 121399532) is N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide?
The canonical SMILES for N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide is CCCCCN(CCCN)C(=O)CCc1ccc(OCc2ccccc2)c(C)c1.
What is the InChIKey of N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide?
The InChIKey is JDXLAJLQAWHCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-3-4-8-17-27(18-9-16-26)25(28)15-13-22-12-14-24(21(2)19-22)29-20-23-10-6-5-7-11-23/h5-7,10-12,14,19H,3-4,8-9,13,15-18,20,26H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide?
N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide has a molecular weight of 396.58 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide is sourced from PubChem (CID 121399532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).