methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate

C16H19NO3 — CID 138377013

IUPACmethyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate
SMILESCOC(=O)C=CN(C)CC1CCc2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-17(10-9-15(18)20-2)11-13-8-7-12-5-3-4-6-14(12)16(13)19/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyJVCKUAUAUPNYRT-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate

methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate (PubChem CID 138377013) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate
PubChem CID138377013
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate
SMILESCOC(=O)C=CN(C)CC1CCc2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-17(10-9-15(18)20-2)11-13-8-7-12-5-3-4-6-14(12)16(13)19/h3-6,9-10,13H,7-8,11H2,1-2H3
InChIKeyJVCKUAUAUPNYRT-UHFFFAOYSA-N
XLogP2.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1(2H)-Naphthalenone, 2-((dimethylamino)methyl)-3,4-dihydro-, hydrochloride (1:1)
CID 199867
1(2H)-Naphthalenone, 3,4-dihydro-2-((dimethylamino)methyl)-
CID 23812
2-[(Dimethylamino)methyl]-4-methyl-3,4-dihydronaphthalen-1(2H)-one--hydrogen chloride (1/1)
CID 118714798
n,n,n-Trimethyl(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methanaminium iodide
CID 375929
4-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 50938
trimethyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]azanium
CID 375930
(e)-Methyl 3-(1-(2,4-dioxopentan-3-yl)isoquinolin-2(1h)-yl)acrylate
CID 12208340
tert-butyl N-methyl-N-[(3-methyl-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)methyl]carbamate
CID 134925566
methyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 135003092
Dimethyl (2z)-2-{methyl[(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)-methyl]amino}but-2-enedioate
CID 138377169
2-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 56427
3-methyl-2-(piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 56642

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate?
The IUPAC name of methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate (CID 138377013) is methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate?
The canonical SMILES for methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate is COC(=O)C=CN(C)CC1CCc2ccccc2C1=O.
What is the InChIKey of methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate?
The InChIKey is JVCKUAUAUPNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(10-9-15(18)20-2)11-13-8-7-12-5-3-4-6-14(12)16(13)19/h3-6,9-10,13H,7-8,11H2,1-2H3.
What are the key properties of methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate?
methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate has a molecular weight of 273.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]amino]prop-2-enoate is sourced from PubChem (CID 138377013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).