N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide

C37H52N2O3 — CID 102225702

IUPACN-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(N(C)C(C)=O)cc2)cc1
InChIInChI=1S/C37H52N2O3/c1-5-7-9-11-13-15-29-41-36-25-21-34(22-26-36)39(33-19-17-32(18-20-33)38(4)31(3)40)35-23-27-37(28-24-35)42-30-16-14-12-10-8-6-2/h17-28H,5-16,29-30H2,1-4H3
InChIKeyCQNNJTHIZZYDOH-UHFFFAOYSA-N
MW572.83 g/mol
LogP10.62
Rot. Bonds20

About N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide

N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide (PubChem CID 102225702) has the molecular formula C37H52N2O3 and a molecular weight of 572.83 g/mol. Its IUPAC name is N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
PubChem CID102225702
Molecular FormulaC37H52N2O3
Molecular Weight572.83 g/mol
Exact Mass572.40
IUPAC NameN-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(N(C)C(C)=O)cc2)cc1
InChIInChI=1S/C37H52N2O3/c1-5-7-9-11-13-15-29-41-36-25-21-34(22-26-36)39(33-19-17-32(18-20-33)38(4)31(3)40)35-23-27-37(28-24-35)42-30-16-14-12-10-8-6-2/h17-28H,5-16,29-30H2,1-4H3
InChIKeyCQNNJTHIZZYDOH-UHFFFAOYSA-N
XLogP10.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(4-octoxyphenyl)prop-2-enamide
CID 134245809
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
N-[4-[3-(4-chlorophenoxy)propoxy]phenyl]-N-methylacetamide
CID 166215355
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
4-hexoxy-N,N-dimethylaniline
CID 19782341
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
methyl N-fluoro-N-(4-octoxyphenyl)carbamate
CID 156795675
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]butoxy]phenyl]-N-methylacetamide;hydrochloride
CID 68804530
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
CID 140583361
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide?
The IUPAC name of N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide (CID 102225702) is N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide?
The canonical SMILES for N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(N(C)C(C)=O)cc2)cc1.
What is the InChIKey of N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide?
The InChIKey is CQNNJTHIZZYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O3/c1-5-7-9-11-13-15-29-41-36-25-21-34(22-26-36)39(33-19-17-32(18-20-33)38(4)31(3)40)35-23-27-37(28-24-35)42-30-16-14-12-10-8-6-2/h17-28H,5-16,29-30H2,1-4H3.
What are the key properties of N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide?
N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide has a molecular weight of 572.83 g/mol, XLogP of 10.62, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide is sourced from PubChem (CID 102225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).