methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate

C21H27NO2 — CID 70834224

IUPACmethyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H27NO2/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)22-15-8-7-14-21(2,3)20(23)24-4/h5-13,16,22H,14-15H2,1-4H3/b8-7+/t16-/m1/s1
InChIKeyMTFQIGNKRIGJRA-KXPUMZMLSA-N
MW325.45 g/mol
LogP4.64
Rot. Bonds7

About methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate

methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate (PubChem CID 70834224) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate
PubChem CID70834224
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Namemethyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/CN[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C21H27NO2/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)22-15-8-7-14-21(2,3)20(23)24-4/h5-13,16,22H,14-15H2,1-4H3/b8-7+/t16-/m1/s1
InChIKeyMTFQIGNKRIGJRA-KXPUMZMLSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate with MolForge

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Related Compounds

benzyl (Z)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enoate
CID 70834358
(E)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-en-1-ol
CID 70834153
1-[(E)-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]-3-propylurea
CID 70834351
N-tert-butyl-2-(1-naphthalen-1-ylethylamino)acetamide
CID 78913257
N-[(E)-2,2-dimethyl-5-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-3-enyl]pent-4-ynamide
CID 89013909
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
methyl 2-[1-(1-hydroxynaphthalen-2-yl)ethylamino]-2-methylpropanoate
CID 43726068
N-(4-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396986
7-[[(1R)-1-naphthalen-1-ylethyl]amino]hept-5-en-3-yn-1-ol
CID 91065022
methyl 2-[4-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]phenoxy]acetate
CID 67287385
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylpent-2-en-4-yn-1-amine
CID 91425181

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate?
The IUPAC name of methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate (CID 70834224) is methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate.
What is the SMILES notation for methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate?
The canonical SMILES for methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate is COC(=O)C(C)(C)C/C=C/CN[C@H](C)c1cccc2ccccc12.
What is the InChIKey of methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate?
The InChIKey is MTFQIGNKRIGJRA-KXPUMZMLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16(18-13-9-11-17-10-5-6-12-19(17)18)22-15-8-7-14-21(2,3)20(23)24-4/h5-13,16,22H,14-15H2,1-4H3/b8-7+/t16-/m1/s1.
What are the key properties of methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate?
methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate has a molecular weight of 325.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,2-dimethyl-6-[[(1R)-1-naphthalen-1-ylethyl]amino]hex-4-enoate is sourced from PubChem (CID 70834224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).