N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide

C52H98N2O5 — CID 177352568

IUPACN-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide
SMILESCCCCCCCCCCCCOC(CCC(=O)N(CCCCCCOC(O)C(C)c1ccc(CC(C)C)cc1)CCCN(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C52H98N2O5/c1-8-10-12-14-16-18-20-22-25-29-42-57-51(58-43-30-26-23-21-19-17-15-13-11-9-2)38-37-50(55)54(41-32-39-53(6)7)40-28-24-27-31-44-59-52(56)47(5)49-35-33-48(34-36-49)45-46(3)4/h33-36,46-47,51-52,56H,8-32,37-45H2,1-7H3
InChIKeyQPDZCZSRZVYOGJ-UHFFFAOYSA-N
MW831.36 g/mol
LogP13.65
Rot. Bonds43

About N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide

N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide (PubChem CID 177352568) has the molecular formula C52H98N2O5 and a molecular weight of 831.36 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide
PubChem CID177352568
Molecular FormulaC52H98N2O5
Molecular Weight831.36 g/mol
Exact Mass830.75
IUPAC NameN-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide
SMILESCCCCCCCCCCCCOC(CCC(=O)N(CCCCCCOC(O)C(C)c1ccc(CC(C)C)cc1)CCCN(C)C)OCCCCCCCCCCCC
InChIInChI=1S/C52H98N2O5/c1-8-10-12-14-16-18-20-22-25-29-42-57-51(58-43-30-26-23-21-19-17-15-13-11-9-2)38-37-50(55)54(41-32-39-53(6)7)40-28-24-27-31-44-59-52(56)47(5)49-35-33-48(34-36-49)45-46(3)4/h33-36,46-47,51-52,56H,8-32,37-45H2,1-7H3
InChIKeyQPDZCZSRZVYOGJ-UHFFFAOYSA-N
XLogP13.65
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.36
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
CID 177352905
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
N,N-bis[3-(dimethylamino)propyl]decanamide
CID 86204992
heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate
CID 177352969
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177352986
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
2-[3-[3-(dimethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658871
N-[3-(dimethylamino)propyl]-4-(2-methylpropyl)benzamide
CID 110761239
heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
CID 177352859
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
4-methylpentyl 4-(diheptylamino)-4-oxobutanoate
CID 91737579

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide (CID 177352568) is N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide is CCCCCCCCCCCCOC(CCC(=O)N(CCCCCCOC(O)C(C)c1ccc(CC(C)C)cc1)CCCN(C)C)OCCCCCCCCCCCC.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide?
The InChIKey is QPDZCZSRZVYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98N2O5/c1-8-10-12-14-16-18-20-22-25-29-42-57-51(58-43-30-26-23-21-19-17-15-13-11-9-2)38-37-50(55)54(41-32-39-53(6)7)40-28-24-27-31-44-59-52(56)47(5)49-35-33-48(34-36-49)45-46(3)4/h33-36,46-47,51-52,56H,8-32,37-45H2,1-7H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide?
N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide has a molecular weight of 831.36 g/mol, XLogP of 13.65, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide is sourced from PubChem (CID 177352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).