(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine

C21H25NO6 — CID 134120171

IUPAC(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine
SMILESCNCC(C)COc1ccccc1Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2.C4H4O4/c1-14(12-18-2)13-19-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUIWQNGLFWSPUIX-WLHGVMLRSA-N
MW387.43 g/mol
LogP3.42
Rot. Bonds9

About (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine

(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine (PubChem CID 134120171) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine
PubChem CID134120171
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine
SMILESCNCC(C)COc1ccccc1Oc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21NO2.C4H4O4/c1-14(12-18-2)13-19-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUIWQNGLFWSPUIX-WLHGVMLRSA-N
XLogP3.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
CID 6447632
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
(Z)-but-2-enedioic acid;2-[2-(4-chlorophenoxy)phenoxy]-N,N-dimethylpropan-1-amine
CID 6445280
1-(2-phenoxyphenoxy)ethylcarbamic acid
CID 19775876
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
2-benzyl-3-(2-methoxyphenoxy)-N-methylpropan-1-amine;oxalic acid
CID 21243396
N,2-dimethyl-3-quinolin-5-yloxypropan-1-amine
CID 103045300
3-(2-phenoxyphenoxy)propan-1-ol
CID 54477263
2-methyl-3-(methylamino)-N-[[2-(4-methylphenoxy)phenyl]methyl]propanamide
CID 119777795
N-[(2R)-1-methoxypropan-2-yl]-2-phenoxybenzamide
CID 884755
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
(E)-but-2-enedioic acid;(2S)-1-[2-[6-(4-phenylpiperazin-1-yl)hexoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12941102

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine (CID 134120171) is (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine is CNCC(C)COc1ccccc1Oc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine?
The InChIKey is UIWQNGLFWSPUIX-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21NO2.C4H4O4/c1-14(12-18-2)13-19-16-10-6-7-11-17(16)20-15-8-4-3-5-9-15;5-3(6)1-2-4(7)8/h3-11,14,18H,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine?
(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine has a molecular weight of 387.43 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine is sourced from PubChem (CID 134120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).