N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide

C47H88N2O4 — CID 102351559

IUPACN-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCN(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C47H88N2O4/c1-6-9-12-15-18-21-24-27-30-33-38-51-44-41-43(47(50)48-36-37-49(4)5)42-45(52-39-34-31-28-25-22-19-16-13-10-7-2)46(44)53-40-35-32-29-26-23-20-17-14-11-8-3/h41-42H,6-40H2,1-5H3,(H,48,50)
InChIKeyBGJUNNBMMLZSNF-UHFFFAOYSA-N
MW745.23 g/mol
LogP13.88
Rot. Bonds40

About N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide

N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide (PubChem CID 102351559) has the molecular formula C47H88N2O4 and a molecular weight of 745.23 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
PubChem CID102351559
Molecular FormulaC47H88N2O4
Molecular Weight745.23 g/mol
Exact Mass744.67
IUPAC NameN-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)NCCN(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C47H88N2O4/c1-6-9-12-15-18-21-24-27-30-33-38-51-44-41-43(47(50)48-36-37-49(4)5)42-45(52-39-34-31-28-25-22-19-16-13-10-7-2)46(44)53-40-35-32-29-26-23-20-17-14-11-8-3/h41-42H,6-40H2,1-5H3,(H,48,50)
InChIKeyBGJUNNBMMLZSNF-UHFFFAOYSA-N
XLogP13.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.23
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
N-[2-(dimethylamino)ethyl]-3,4,5-triethoxybenzamide
CID 756601
bis[2-[(3,4,5-tridodecoxybenzoyl)amino]ethyl] benzene-1,4-dicarboxylate
CID 102587410
3-[9-[2,3-didodecoxy-5-(hex-5-ynylcarbamoyl)phenoxy]nonoxy]-4,5-didodecoxy-N-hex-5-ynylbenzamide
CID 102133927
3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
6-[4-[(3,4,5-tridodecoxybenzoyl)amino]butanoylamino]hexanoic acid
CID 102513410
3-amino-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide
CID 93216779
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
tert-butyl N-[3-[2,3-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-[(3,4,5-tridodecoxyphenyl)methylcarbamoyl]phenoxy]propyl]carbamate
CID 87215589
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide (CID 102351559) is N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide is CCCCCCCCCCCCOc1cc(C(=O)NCCN(C)C)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide?
The InChIKey is BGJUNNBMMLZSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88N2O4/c1-6-9-12-15-18-21-24-27-30-33-38-51-44-41-43(47(50)48-36-37-49(4)5)42-45(52-39-34-31-28-25-22-19-16-13-10-7-2)46(44)53-40-35-32-29-26-23-20-17-14-11-8-3/h41-42H,6-40H2,1-5H3,(H,48,50).
What are the key properties of N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide?
N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide has a molecular weight of 745.23 g/mol, XLogP of 13.88, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3,4,5-tridodecoxybenzamide is sourced from PubChem (CID 102351559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).