but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine

C20H23NO6 — CID 3084253

IUPACbut-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine
SMILESCN(C)CC(Oc1ccccc1)Oc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NO2.C4H4O4/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCSQUJXBMSDQIKM-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.74
Rot. Bonds8

About but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine

but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine (PubChem CID 3084253) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine
PubChem CID3084253
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namebut-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine
SMILESCN(C)CC(Oc1ccccc1)Oc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H19NO2.C4H4O4/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyCSQUJXBMSDQIKM-UHFFFAOYSA-N
XLogP2.74
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
N,N-dimethyl-2-phenoxypropan-1-amine
CID 15082323
(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine
CID 6445280
N,N-dimethyl-2-phenoxypropan-1-amine;hydrochloride
CID 117066903
(2R)-N-[(2R)-3-(dimethylamino)-2-methylpropyl]-2-phenoxypropanamide
CID 2233791
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
3-(dimethylamino)-2-phenoxy-1-phenylpropan-1-ol
CID 21410
(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 6447632
[2-(dimethylamino)-1-phenylethyl] 2-phenoxypropanoate;hydrochloride
CID 3065816
(2S)-2-phenoxy-N,N-bis(prop-2-enyl)butanamide
CID 40579720
N-(2-hydroxypropyl)-N-methyl-2-phenoxybutanamide
CID 62332724
N'-(2,2-diphenoxyethyl)-N,N'-dimethylethane-1,2-diamine
CID 154392461

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine?
The IUPAC name of but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine (CID 3084253) is but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine.
What is the SMILES notation for but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine?
The canonical SMILES for but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine is CN(C)CC(Oc1ccccc1)Oc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine?
The InChIKey is CSQUJXBMSDQIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2.C4H4O4/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine?
but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine has a molecular weight of 373.41 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine is sourced from PubChem (CID 3084253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).