N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide

C31H54N2O3 — CID 54406866

IUPACN-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCNC(C)(C)COc1ccc(NC(C)=O)cc1OC
InChIInChI=1S/C31H54N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-32-31(3,4)26-36-29-23-22-28(33-27(2)34)25-30(29)35-5/h13-14,22-23,25,32H,6-12,15-21,24,26H2,1-5H3,(H,33,34)
InChIKeyVRHWQKUDIFCBIU-UHFFFAOYSA-N
MW502.78 g/mol
LogP8.44
Rot. Bonds22

About N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide

N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide (PubChem CID 54406866) has the molecular formula C31H54N2O3 and a molecular weight of 502.78 g/mol. Its IUPAC name is N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide
PubChem CID54406866
Molecular FormulaC31H54N2O3
Molecular Weight502.78 g/mol
Exact Mass502.41
IUPAC NameN-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCNC(C)(C)COc1ccc(NC(C)=O)cc1OC
InChIInChI=1S/C31H54N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-32-31(3,4)26-36-29-23-22-28(33-27(2)34)25-30(29)35-5/h13-14,22-23,25,32H,6-12,15-21,24,26H2,1-5H3,(H,33,34)
InChIKeyVRHWQKUDIFCBIU-UHFFFAOYSA-N
XLogP8.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-4-[2-(octylamino)ethoxy]phenyl]acetamide
CID 70368312
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
N-[5-[(4-hexoxy-3-methoxyphenyl)methylamino]-2-methylphenyl]acetamide
CID 78895384
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(4-acetamidophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969664
[4-(octadec-9-enylamino)phenoxy]methanesulfonic acid
CID 154161011

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide?
The IUPAC name of N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide (CID 54406866) is N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide is CCCCCCCCC=CCCCCCCCCNC(C)(C)COc1ccc(NC(C)=O)cc1OC.
What is the InChIKey of N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide?
The InChIKey is VRHWQKUDIFCBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-32-31(3,4)26-36-29-23-22-28(33-27(2)34)25-30(29)35-5/h13-14,22-23,25,32H,6-12,15-21,24,26H2,1-5H3,(H,33,34).
What are the key properties of N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide?
N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide has a molecular weight of 502.78 g/mol, XLogP of 8.44, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[2-methyl-2-(octadec-9-enylamino)propoxy]phenyl]acetamide is sourced from PubChem (CID 54406866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).