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

C34H52N2O3 — CID 91504695

IUPAC[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(CCCCC)cc2)OC(C)=O)cc1
InChIInChI=1S/C34H52N2O3/c1-4-6-8-9-10-11-12-13-14-16-26-35-34(38)33-24-22-32(23-25-33)28-36(39-29(3)37)27-31-20-18-30(19-21-31)17-15-7-5-2/h18-25H,4-17,26-28H2,1-3H3,(H,35,38)
InChIKeyMPVYKYGFNRGFQG-UHFFFAOYSA-N
MW536.80 g/mol
LogP8.55
Rot. Bonds21

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

[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate (PubChem CID 91504695) has the molecular formula C34H52N2O3 and a molecular weight of 536.80 g/mol. Its IUPAC name is [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate.

Molecular Properties

Compound Name[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
PubChem CID91504695
Molecular FormulaC34H52N2O3
Molecular Weight536.80 g/mol
Exact Mass536.40
IUPAC Name[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(CCCCC)cc2)OC(C)=O)cc1
InChIInChI=1S/C34H52N2O3/c1-4-6-8-9-10-11-12-13-14-16-26-35-34(38)33-24-22-32(23-25-33)28-36(39-29(3)37)27-31-20-18-30(19-21-31)17-15-7-5-2/h18-25H,4-17,26-28H2,1-3H3,(H,35,38)
InChIKeyMPVYKYGFNRGFQG-UHFFFAOYSA-N
XLogP8.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 58.55
H-Bond Donors ≤ 51
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

[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino] acetate
CID 90774711
[[4-(dodecylcarbamoyl)phenyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91389452
N-hexyl-4-propylbenzamide
CID 70894310
N-pentyl-4-propylbenzamide
CID 70894308
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
4-hexyl-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 173258469
N-[2-[di(propan-2-yl)amino]ethyl]-4-pentylbenzamide
CID 70023627
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
2-[[4-(dimethylamino)phenyl]methyl-[[4-(dodecylcarbamoyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 11318426
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884

Frequently Asked Questions

What is the IUPAC name of [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate?
The IUPAC name of [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate (CID 91504695) is [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate.
What is the SMILES notation for [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate?
The canonical SMILES for [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2ccc(CCCCC)cc2)OC(C)=O)cc1.
What is the InChIKey of [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate?
The InChIKey is MPVYKYGFNRGFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O3/c1-4-6-8-9-10-11-12-13-14-16-26-35-34(38)33-24-22-32(23-25-33)28-36(39-29(3)37)27-31-20-18-30(19-21-31)17-15-7-5-2/h18-25H,4-17,26-28H2,1-3H3,(H,35,38).
What are the key properties of [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate?
[[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate has a molecular weight of 536.80 g/mol, XLogP of 8.55, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dodecylcarbamoyl)phenyl]methyl-[(4-pentylphenyl)methyl]amino] acetate is sourced from PubChem (CID 91504695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).