N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide

C27H31NO2 — CID 42702967

IUPACN-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
SMILESCCCCCC(=O)N(Cc1cccc(Oc2ccccc2)c1)C(C)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-3-4-7-19-27(29)28(22(2)24-14-8-5-9-15-24)21-23-13-12-18-26(20-23)30-25-16-10-6-11-17-25/h5-6,8-18,20,22H,3-4,7,19,21H2,1-2H3
InChIKeyPIBCAQHMQGHTRF-UHFFFAOYSA-N
MW401.55 g/mol
LogP7.15
Rot. Bonds10

About N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide

N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide (PubChem CID 42702967) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
PubChem CID42702967
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC NameN-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
SMILESCCCCCC(=O)N(Cc1cccc(Oc2ccccc2)c1)C(C)c1ccccc1
InChIInChI=1S/C27H31NO2/c1-3-4-7-19-27(29)28(22(2)24-14-8-5-9-15-24)21-23-13-12-18-26(20-23)30-25-16-10-6-11-17-25/h5-6,8-18,20,22H,3-4,7,19,21H2,1-2H3
InChIKeyPIBCAQHMQGHTRF-UHFFFAOYSA-N
XLogP7.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]-1-(1-phenylethyl)urea
CID 42702973
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158
N-heptan-2-yl-N-[(3-methoxyphenyl)methyl]butanamide
CID 71107037
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
CID 135023630
N-(2-methylpropyl)-N-[(3-phenylmethoxyphenyl)methyl]octanamide
CID 42725504
N-(1-phenylethyl)-N-[(E)-3-phenylprop-2-enyl]hexanamide
CID 42696067
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-phenoxyphenyl)methyl]dodecanamide
CID 42702978
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide?
The IUPAC name of N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide (CID 42702967) is N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide.
What is the SMILES notation for N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide?
The canonical SMILES for N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide is CCCCCC(=O)N(Cc1cccc(Oc2ccccc2)c1)C(C)c1ccccc1.
What is the InChIKey of N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide?
The InChIKey is PIBCAQHMQGHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-3-4-7-19-27(29)28(22(2)24-14-8-5-9-15-24)21-23-13-12-18-26(20-23)30-25-16-10-6-11-17-25/h5-6,8-18,20,22H,3-4,7,19,21H2,1-2H3.
What are the key properties of N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide?
N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide has a molecular weight of 401.55 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide is sourced from PubChem (CID 42702967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).