(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid

C21H23NO2 — CID 87605436

IUPAC(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid
SMILESCCN(C/C=C/C#CC(C)(C)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-4-22(16-9-5-8-15-21(2,3)20(23)24)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,4,16H2,1-3H3,(H,23,24)/b9-5+
InChIKeyYMROAFBUTVZZAW-WEVVVXLNSA-N
MW321.42 g/mol
LogP4.34
Rot. Bonds5

About (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid

(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid (PubChem CID 87605436) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid.

Molecular Properties

Compound Name(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid
PubChem CID87605436
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid
SMILESCCN(C/C=C/C#CC(C)(C)C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-4-22(16-9-5-8-15-21(2,3)20(23)24)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,4,16H2,1-3H3,(H,23,24)/b9-5+
InChIKeyYMROAFBUTVZZAW-WEVVVXLNSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,2,8-trimethyl-9-naphthalen-1-ylnon-5-en-3-ynoic acid
CID 10041696
6,6-dimethylhept-2-en-4-ynyl(naphthalen-1-ylmethyl)carbamic acid
CID 91023109
(Z)-but-2-enedioic acid;(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
CID 170161523
3-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 62271078
6-[ethyl(naphthalen-1-yl)amino]hexan-3-one
CID 106801134
2-amino-N-ethyl-2-methyl-N-naphthalen-1-ylpropanamide
CID 61265760
2-[ethoxy(naphthalen-1-yl)amino]-2-methylpropanoic acid
CID 140634949
2-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-methylamino]-1-phenylethanone
CID 15552365
2,2-bis[4-[ethyl(3-phenylprop-2-enyl)amino]phenyl]propanoic acid
CID 54376838
(2S)-1-[ethyl(naphthalen-1-yl)amino]propan-2-ol
CID 103934919
(E)-N-butyl-N-naphthalen-1-yl-3-phenylprop-2-enamide
CID 102223656
N,N,N'-triethyl-N'-naphthalen-1-ylethane-1,2-diamine
CID 3028375

Frequently Asked Questions

What is the IUPAC name of (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid?
The IUPAC name of (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid (CID 87605436) is (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid.
What is the SMILES notation for (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid?
The canonical SMILES for (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid is CCN(C/C=C/C#CC(C)(C)C(=O)O)c1cccc2ccccc12.
What is the InChIKey of (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid?
The InChIKey is YMROAFBUTVZZAW-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-22(16-9-5-8-15-21(2,3)20(23)24)19-14-10-12-17-11-6-7-13-18(17)19/h5-7,9-14H,4,16H2,1-3H3,(H,23,24)/b9-5+.
What are the key properties of (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid?
(E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[ethyl(naphthalen-1-yl)amino]-2,2-dimethylhept-5-en-3-ynoic acid is sourced from PubChem (CID 87605436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).