N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide

C29H35N3O2 — CID 71450141

IUPACN-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide
SMILESCCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C29H35N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-14,17-20,29H,3-4,15-16,21-22H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyJWKFSYCFDRPJBG-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.03
Rot. Bonds12

About N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide

N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide (PubChem CID 71450141) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide
PubChem CID71450141
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide
SMILESCCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C29H35N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-14,17-20,29H,3-4,15-16,21-22H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyJWKFSYCFDRPJBG-UHFFFAOYSA-N
XLogP5.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 4296438
CID 4296438
CID 104694
CID 104694
CID 14299396
CID 14299396
CID 853046
CID 853046
CID 3404984
CID 3404984
CID 25107518
CID 25107518
CID 44567628
CID 44567628
CID 49782799
CID 49782799
CID 162657468
CID 162657468
CID 4916632
CID 4916632
CID 24818670
CID 24818670
CID 2274195
CID 2274195

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide (CID 71450141) is N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide is CCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide?
The InChIKey is JWKFSYCFDRPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-3-32(4-2)26-19-17-25(18-20-26)29(30-27(33)21-15-23-11-7-5-8-12-23)31-28(34)22-16-24-13-9-6-10-14-24/h5-14,17-20,29H,3-4,15-16,21-22H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide?
N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide has a molecular weight of 457.62 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]-(3-phenylpropanoylamino)methyl]-3-phenylpropanamide is sourced from PubChem (CID 71450141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).