[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate

C38H40N2O5 — CID 22089953

IUPAC[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(CN(C)c2ccc(COCc3ccc(N(C)Cc4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H40N2O5/c1-5-37(41)44-27-33-11-7-29(8-12-33)23-39(3)35-19-15-31(16-20-35)25-43-26-32-17-21-36(22-18-32)40(4)24-30-9-13-34(14-10-30)28-45-38(42)6-2/h5-22H,1-2,23-28H2,3-4H3
InChIKeyPCWAANONFSDNJU-UHFFFAOYSA-N
MW604.75 g/mol
LogP7.13
Rot. Bonds16

About [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate

[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate (PubChem CID 22089953) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
PubChem CID22089953
Molecular FormulaC38H40N2O5
Molecular Weight604.75 g/mol
Exact Mass604.29
IUPAC Name[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(CN(C)c2ccc(COCc3ccc(N(C)Cc4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H40N2O5/c1-5-37(41)44-27-33-11-7-29(8-12-33)23-39(3)35-19-15-31(16-20-35)25-43-26-32-17-21-36(22-18-32)40(4)24-30-9-13-34(14-10-30)28-45-38(42)6-2/h5-22H,1-2,23-28H2,3-4H3
InChIKeyPCWAANONFSDNJU-UHFFFAOYSA-N
XLogP7.13
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[N-methyl-4-[[4-[methyl(prop-2-enoyloxymethyl)amino]phenyl]methoxymethyl]anilino]methyl prop-2-enoate
CID 22089989
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate
CID 88988930
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094

Frequently Asked Questions

What is the IUPAC name of [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate (CID 22089953) is [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(CN(C)c2ccc(COCc3ccc(N(C)Cc4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate?
The InChIKey is PCWAANONFSDNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5/c1-5-37(41)44-27-33-11-7-29(8-12-33)23-39(3)35-19-15-31(16-20-35)25-43-26-32-17-21-36(22-18-32)40(4)24-30-9-13-34(14-10-30)28-45-38(42)6-2/h5-22H,1-2,23-28H2,3-4H3.
What are the key properties of [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate?
[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate has a molecular weight of 604.75 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 22089953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).