diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate

C29H43N3O7 — CID 21192552

IUPACdiethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(CN2CCOCC2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC
InChIInChI=1S/C29H43N3O7/c1-6-37-26(33)25(27(34)38-7-2)21-32(24-12-14-31(15-13-24)28(35)39-29(3,4)5)23-10-8-22(9-11-23)20-30-16-18-36-19-17-30/h8-11,21,24H,6-7,12-20H2,1-5H3
InChIKeyIJDGQULQJXOWRW-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.73
Rot. Bonds9

About diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate

diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate (PubChem CID 21192552) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate
PubChem CID21192552
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Namediethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN(c1ccc(CN2CCOCC2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC
InChIInChI=1S/C29H43N3O7/c1-6-37-26(33)25(27(34)38-7-2)21-32(24-12-14-31(15-13-24)28(35)39-29(3,4)5)23-10-8-22(9-11-23)20-30-16-18-36-19-17-30/h8-11,21,24H,6-7,12-20H2,1-5H3
InChIKeyIJDGQULQJXOWRW-UHFFFAOYSA-N
XLogP3.73
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
CID 174177335
tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate
CID 46256603
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
CID 177363519
ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate (CID 21192552) is diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate is CCOC(=O)C(=CN(c1ccc(CN2CCOCC2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate?
The InChIKey is IJDGQULQJXOWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-6-37-26(33)25(27(34)38-7-2)21-32(24-12-14-31(15-13-24)28(35)39-29(3,4)5)23-10-8-22(9-11-23)20-30-16-18-36-19-17-30/h8-11,21,24H,6-7,12-20H2,1-5H3.
What are the key properties of diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate?
diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate has a molecular weight of 545.68 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate is sourced from PubChem (CID 21192552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).