[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate

C31H47N3O3 — CID 90774711

IUPAC[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)OC(C)=O)cc1
InChIInChI=1S/C31H47N3O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-31(36)29-19-15-27(16-20-29)24-34(37-26(2)35)25-28-17-21-30(22-18-28)33(3)4/h15-22H,5-14,23-25H2,1-4H3,(H,32,36)
InChIKeyVUVOFGAPDVXJQU-UHFFFAOYSA-N
MW509.74 g/mol
LogP6.88
Rot. Bonds18

About [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate

[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate (PubChem CID 90774711) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
PubChem CID90774711
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)OC(C)=O)cc1
InChIInChI=1S/C31H47N3O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-31(36)29-19-15-27(16-20-29)24-34(37-26(2)35)25-28-17-21-30(22-18-28)33(3)4/h15-22H,5-14,23-25H2,1-4H3,(H,32,36)
InChIKeyVUVOFGAPDVXJQU-UHFFFAOYSA-N
XLogP6.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
CID 91504695
4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
4-N-[4-(dimethylamino)phenyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048766
N-hexyl-4-propylbenzamide
CID 70894310
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
N-pentyl-4-propylbenzamide
CID 70894308
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255

Frequently Asked Questions

What is the IUPAC name of [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate?
The IUPAC name of [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate (CID 90774711) is [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate.
What is the SMILES notation for [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate?
The canonical SMILES for [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(N(C)C)cc2)OC(C)=O)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate?
The InChIKey is VUVOFGAPDVXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-31(36)29-19-15-27(16-20-29)24-34(37-26(2)35)25-28-17-21-30(22-18-28)33(3)4/h15-22H,5-14,23-25H2,1-4H3,(H,32,36).
What are the key properties of [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate?
[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate has a molecular weight of 509.74 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate is sourced from PubChem (CID 90774711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).