dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate

C31H43NO4 — CID 102600394

IUPACdimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate
SMILESCCCCCCCCCCCC(=C(C(=O)OC)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H43NO4/c1-4-5-6-7-8-9-10-11-18-23-28(29(30(33)35-2)31(34)36-3)32(24-26-19-14-12-15-20-26)25-27-21-16-13-17-22-27/h12-17,19-22H,4-11,18,23-25H2,1-3H3
InChIKeyNAQAAVHPKMHANO-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.21
Rot. Bonds17

About dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate

dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate (PubChem CID 102600394) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate
PubChem CID102600394
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Namedimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate
SMILESCCCCCCCCCCCC(=C(C(=O)OC)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H43NO4/c1-4-5-6-7-8-9-10-11-18-23-28(29(30(33)35-2)31(34)36-3)32(24-26-19-14-12-15-20-26)25-27-21-16-13-17-22-27/h12-17,19-22H,4-11,18,23-25H2,1-3H3
InChIKeyNAQAAVHPKMHANO-UHFFFAOYSA-N
XLogP7.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
N-benzyl-N-dodecyl-2-methylprop-2-enamide
CID 141486609
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
CID 172835899
1-benzyl-1-(2-methoxyethyl)-3-pentylurea
CID 86913997

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate?
The IUPAC name of dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate (CID 102600394) is dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate?
The canonical SMILES for dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate is CCCCCCCCCCCC(=C(C(=O)OC)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate?
The InChIKey is NAQAAVHPKMHANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4/c1-4-5-6-7-8-9-10-11-18-23-28(29(30(33)35-2)31(34)36-3)32(24-26-19-14-12-15-20-26)25-27-21-16-13-17-22-27/h12-17,19-22H,4-11,18,23-25H2,1-3H3.
What are the key properties of dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate?
dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate has a molecular weight of 493.69 g/mol, XLogP of 7.21, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate is sourced from PubChem (CID 102600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).