methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C19H26N2O3 — CID 146098469

IUPACmethyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CNC(=O)/C=C/CN(C)C)CCC2
InChIInChI=1S/C19H26N2O3/c1-21(2)11-5-8-18(22)20-13-16-7-4-6-14-9-10-15(12-17(14)16)19(23)24-3/h5,8-10,12,16H,4,6-7,11,13H2,1-3H3,(H,20,22)/b8-5+
InChIKeyRDNOSRCGEDHFFB-VMPITWQZSA-N
MW330.43 g/mol
LogP2.13
Rot. Bonds6

About methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 146098469) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID146098469
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CNC(=O)/C=C/CN(C)C)CCC2
InChIInChI=1S/C19H26N2O3/c1-21(2)11-5-8-18(22)20-13-16-7-4-6-14-9-10-15(12-17(14)16)19(23)24-3/h5,8-10,12,16H,4,6-7,11,13H2,1-3H3,(H,20,22)/b8-5+
InChIKeyRDNOSRCGEDHFFB-VMPITWQZSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

chloromethyl 8-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 165440362
methyl 3-[2-(butanoylamino)ethyl]-2,3-dihydro-1H-indene-5-carboxylate
CID 22922688
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl (3R)-3-[(2-cyclopentylacetyl)-methylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 66805472
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
methyl (3R)-3-(propan-2-ylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 66805276
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
methyl 8-[3-(1-hydroxycyclobutyl)propylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 167973508
(E)-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-4-(dimethylamino)but-2-enamide
CID 146101068
methyl 4-methyl-3-pyrrolidin-2-ylbenzoate
CID 57440534

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 146098469) is methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(CNC(=O)/C=C/CN(C)C)CCC2.
What is the InChIKey of methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is RDNOSRCGEDHFFB-VMPITWQZSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-21(2)11-5-8-18(22)20-13-16-7-4-6-14-9-10-15(12-17(14)16)19(23)24-3/h5,8-10,12,16H,4,6-7,11,13H2,1-3H3,(H,20,22)/b8-5+.
What are the key properties of methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 146098469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).