N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide

C32H44N6O4 — CID 162289382

IUPACN'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide
SMILESO=C(CCCCCCCCCCC(=O)NCCOc1ccccc1)NCCCNC(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C32H44N6O4/c39-30(33-21-12-22-35-32(41)27-19-17-26(18-20-27)29-25-36-38-37-29)15-10-5-3-1-2-4-6-11-16-31(40)34-23-24-42-28-13-8-7-9-14-28/h7-9,13-14,17-20,25H,1-6,10-12,15-16,21-24H2,(H,33,39)(H,34,40)(H,35,41)(H,36,37,38)
InChIKeyRODXYCDKILRXPT-UHFFFAOYSA-N
MW576.74 g/mol
LogP4.80
Rot. Bonds21

About N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide

N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide (PubChem CID 162289382) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide.

Molecular Properties

Compound NameN'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide
PubChem CID162289382
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC NameN'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide
SMILESO=C(CCCCCCCCCCC(=O)NCCOc1ccccc1)NCCCNC(=O)c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C32H44N6O4/c39-30(33-21-12-22-35-32(41)27-19-17-26(18-20-27)29-25-36-38-37-29)15-10-5-3-1-2-4-6-11-16-31(40)34-23-24-42-28-13-8-7-9-14-28/h7-9,13-14,17-20,25H,1-6,10-12,15-16,21-24H2,(H,33,39)(H,34,40)(H,35,41)(H,36,37,38)
InChIKeyRODXYCDKILRXPT-UHFFFAOYSA-N
XLogP4.80
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-oxo-4-(2-phenoxyethylamino)butyl]benzamide
CID 26903822
5-bromo-N-(3-phenoxypropyl)pentanamide
CID 107909983
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
N-[6-(2-methoxyethylamino)-6-oxohexyl]benzamide
CID 110839208
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
4-(2-formylphenyl)-N-(2-phenoxyethyl)benzamide
CID 141009593
4-(methanesulfonamido)-N-[2-(4-phenoxybutanoylamino)ethyl]benzamide
CID 108540772
4-phenoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934823
N-[2-(4-chlorophenoxy)ethyl]-4-phenoxybutanamide
CID 94868069
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
N-[3-(dimethylamino)propyl]-4-[5-[(5-phenoxypentanoylamino)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 21108984

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide?
The IUPAC name of N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide (CID 162289382) is N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide.
What is the SMILES notation for N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide?
The canonical SMILES for N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide is O=C(CCCCCCCCCCC(=O)NCCOc1ccccc1)NCCCNC(=O)c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide?
The InChIKey is RODXYCDKILRXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c39-30(33-21-12-22-35-32(41)27-19-17-26(18-20-27)29-25-36-38-37-29)15-10-5-3-1-2-4-6-11-16-31(40)34-23-24-42-28-13-8-7-9-14-28/h7-9,13-14,17-20,25H,1-6,10-12,15-16,21-24H2,(H,33,39)(H,34,40)(H,35,41)(H,36,37,38).
What are the key properties of N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide?
N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide has a molecular weight of 576.74 g/mol, XLogP of 4.80, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenoxyethyl)-N-[3-[[4-(2H-triazol-4-yl)benzoyl]amino]propyl]dodecanediamide is sourced from PubChem (CID 162289382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).