but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

C30H40N2O6 — CID 67784851

IUPACbut-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H36N2O2.C4H4O4/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28;5-3(6)1-2-4(7)8/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBETUYSUSNRCJEV-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.27
Rot. Bonds14

About but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one (PubChem CID 67784851) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
PubChem CID67784851
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Namebut-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H36N2O2.C4H4O4/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28;5-3(6)1-2-4(7)8/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBETUYSUSNRCJEV-UHFFFAOYSA-N
XLogP5.27
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
CID 19921887
[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 57129302
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
CID 141069011
2-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113162989
5-(dithiolan-3-yl)-N-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]pentanamide
CID 143267194
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23624875
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
bromomethane;[2-[[10-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]decyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 70405503
2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid
CID 10004162
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560763

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The IUPAC name of but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one (CID 67784851) is but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one.
What is the SMILES notation for but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The canonical SMILES for but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one is CCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The InChIKey is BETUYSUSNRCJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2.C4H4O4/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28;5-3(6)1-2-4(7)8/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one has a molecular weight of 524.66 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one is sourced from PubChem (CID 67784851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).