(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine

C23H29NO6 — CID 6447632

IUPAC(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
SMILESCC(COc1ccccc1OCc1ccccc1)CN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25NO2.C4H4O4/c1-16(13-20(2)3)14-21-18-11-7-8-12-19(18)22-15-17-9-5-4-6-10-17;5-3(6)1-2-4(7)8/h4-12,16H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZHQLJPOZFUHQL-WLHGVMLRSA-N
MW415.49 g/mol
LogP3.55
Rot. Bonds10

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

(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine (PubChem CID 6447632) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
PubChem CID6447632
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine
SMILESCC(COc1ccccc1OCc1ccccc1)CN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25NO2.C4H4O4/c1-16(13-20(2)3)14-21-18-11-7-8-12-19(18)22-15-17-9-5-4-6-10-17;5-3(6)1-2-4(7)8/h4-12,16H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIZHQLJPOZFUHQL-WLHGVMLRSA-N
XLogP3.55
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(dimethylamino)-2-methylpropoxy]phenyl]ethanone
CID 82037382
methyl-[(2R)-2-methyl-3-(2-phenylmethoxyphenoxy)propyl]azanium
CID 6947943
(E)-but-2-enedioic acid;N,2-dimethyl-3-(2-phenoxyphenoxy)propan-1-amine
CID 134120171
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-N,N-dimethyl-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 15255199
but-2-enedioic acid;N,N-dimethyl-2,2-diphenoxyethanamine
CID 3084253
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
(E)-4-oxo-4-[2-(2-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234396
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
2-[[2-(2-phenylmethoxyphenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 119198036
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine (CID 6447632) is (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine is CC(COc1ccccc1OCc1ccccc1)CN(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine?
The InChIKey is IZHQLJPOZFUHQL-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H25NO2.C4H4O4/c1-16(13-20(2)3)14-21-18-11-7-8-12-19(18)22-15-17-9-5-4-6-10-17;5-3(6)1-2-4(7)8/h4-12,16H,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine?
(E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine has a molecular weight of 415.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N,2-trimethyl-3-(2-phenylmethoxyphenoxy)propan-1-amine is sourced from PubChem (CID 6447632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).