dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate

C18H21NO5 — CID 138377169

IUPACdimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)CC1CCc2ccccc2C1=O
InChIInChI=1S/C18H21NO5/c1-19(15(18(22)24-3)10-16(20)23-2)11-13-9-8-12-6-4-5-7-14(12)17(13)21/h4-7,10,13H,8-9,11H2,1-3H3/b15-10-
InChIKeySCTPBLVRZCTZTO-GDNBJRDFSA-N
MW331.37 g/mol
LogP1.59
Rot. Bonds5

About dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate

dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate (PubChem CID 138377169) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate
PubChem CID138377169
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namedimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)N(C)CC1CCc2ccccc2C1=O
InChIInChI=1S/C18H21NO5/c1-19(15(18(22)24-3)10-16(20)23-2)11-13-9-8-12-6-4-5-7-14(12)17(13)21/h4-7,10,13H,8-9,11H2,1-3H3/b15-10-
InChIKeySCTPBLVRZCTZTO-GDNBJRDFSA-N
XLogP1.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 139221401
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 135002921
ditert-butyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 135005021
Methyl 3-{methyl[(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]amino}prop-2-enoate
CID 138377013
Dimethyl (2z)-2-[methyl(3-oxo-3-phenylpropyl)amino]but-2-enedioate
CID 138377090
2-[acetyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]-3-methylbutanoate
CID 145919153
dimethyl (Z)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 24881211
ditert-butyl (Z)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
CID 101861854
ethyl (Z,4E)-2-(dimethylamino)-4-(1-oxo-3,4-dihydronaphthalen-2-ylidene)but-2-enoate
CID 22156789
Ethyl 2-dimethylamino-4-(1-oxo-1,2,3,4-tetrahydro-2-naphthylidene)-2-butenoate
CID 53777110
2-[Bis(2-methoxyethyl)amino]naphthalene-1,4-dione
CID 134410913

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate (CID 138377169) is dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)N(C)CC1CCc2ccccc2C1=O.
What is the InChIKey of dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate?
The InChIKey is SCTPBLVRZCTZTO-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H21NO5/c1-19(15(18(22)24-3)10-16(20)23-2)11-13-9-8-12-6-4-5-7-14(12)17(13)21/h4-7,10,13H,8-9,11H2,1-3H3/b15-10-.
What are the key properties of dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate?
dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate has a molecular weight of 331.37 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]but-2-enedioate is sourced from PubChem (CID 138377169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).