2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide

C36H40N2O4 — CID 141273853

IUPAC2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide
SMILESNC(=O)C(CCCCNC(=O)Cc1ccccc1)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C36H40N2O4/c37-36(40)32(18-10-11-23-38-35(39)25-28-12-4-1-5-13-28)21-19-29-20-22-33(41-26-30-14-6-2-7-15-30)34(24-29)42-27-31-16-8-3-9-17-31/h1-9,12-17,20,22,24,32H,10-11,18-19,21,23,25-27H2,(H2,37,40)(H,38,39)
InChIKeyAYEORYVAVXWFCJ-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.41
Rot. Bonds17

About 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide

2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide (PubChem CID 141273853) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide.

Molecular Properties

Compound Name2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide
PubChem CID141273853
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Name2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide
SMILESNC(=O)C(CCCCNC(=O)Cc1ccccc1)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C36H40N2O4/c37-36(40)32(18-10-11-23-38-35(39)25-28-12-4-1-5-13-28)21-19-29-20-22-33(41-26-30-14-6-2-7-15-30)34(24-29)42-27-31-16-8-3-9-17-31/h1-9,12-17,20,22,24,32H,10-11,18-19,21,23,25-27H2,(H2,37,40)(H,38,39)
InChIKeyAYEORYVAVXWFCJ-UHFFFAOYSA-N
XLogP6.41
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5S)-5,6-diaminohexyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 69001910
methyl (2R)-6-[(2-phenylacetyl)amino]-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]hexanoate
CID 99648353
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
CID 71609182
potassium 2,6-bis[(2-phenylacetyl)amino]hexanoate
CID 23703834
[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
CID 11082141
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide?
The IUPAC name of 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide (CID 141273853) is 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide.
What is the SMILES notation for 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide?
The canonical SMILES for 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide is NC(=O)C(CCCCNC(=O)Cc1ccccc1)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide?
The InChIKey is AYEORYVAVXWFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c37-36(40)32(18-10-11-23-38-35(39)25-28-12-4-1-5-13-28)21-19-29-20-22-33(41-26-30-14-6-2-7-15-30)34(24-29)42-27-31-16-8-3-9-17-31/h1-9,12-17,20,22,24,32H,10-11,18-19,21,23,25-27H2,(H2,37,40)(H,38,39).
What are the key properties of 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide?
2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide has a molecular weight of 564.73 g/mol, XLogP of 6.41, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-6-[(2-phenylacetyl)amino]hexanamide is sourced from PubChem (CID 141273853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).