2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide

C29H36N2O3 — CID 86605038

IUPAC2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN(CCc1ccc(OCCCCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C29H36N2O3/c1-30(33-2)29(32)24-31(23-27-14-7-4-8-15-27)21-20-26-16-18-28(19-17-26)34-22-10-9-13-25-11-5-3-6-12-25/h3-8,11-12,14-19H,9-10,13,20-24H2,1-2H3
InChIKeyLWUJZORLIZRPTH-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.15
Rot. Bonds14

About 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide

2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide (PubChem CID 86605038) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide
PubChem CID86605038
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN(CCc1ccc(OCCCCc2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C29H36N2O3/c1-30(33-2)29(32)24-31(23-27-14-7-4-8-15-27)21-20-26-16-18-28(19-17-26)34-22-10-9-13-25-11-5-3-6-12-25/h3-8,11-12,14-19H,9-10,13,20-24H2,1-2H3
InChIKeyLWUJZORLIZRPTH-UHFFFAOYSA-N
XLogP5.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dibenzylamino)-N-methoxy-N-methylacetamide
CID 15314218
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076
5-(dibenzylamino)-N-methoxy-N-methylpentanamide
CID 87659903
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570
2-[(3-ethoxyphenyl)methyl-(2-phenylethyl)amino]acetic acid
CID 39453886
2-[benzyl(propyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 78823618
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[butyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
CID 66689302
2-[benzyl(methyl)amino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54809010
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide (CID 86605038) is 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide is CON(C)C(=O)CN(CCc1ccc(OCCCCc2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide?
The InChIKey is LWUJZORLIZRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-30(33-2)29(32)24-31(23-27-14-7-4-8-15-27)21-20-26-16-18-28(19-17-26)34-22-10-9-13-25-11-5-3-6-12-25/h3-8,11-12,14-19H,9-10,13,20-24H2,1-2H3.
What are the key properties of 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide?
2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide has a molecular weight of 460.62 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 86605038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).